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\n  \n 2023\n \n \n (8)\n \n \n
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\n \n\n \n \n \n \n \n \n Experimental absence of the non-perovskite ground state phases of MaPbI3 explained by a Funnel Hopping Monte Carlo study based on a neural network potential.\n \n \n \n \n\n\n \n Finkler, J. A.; and Goedecker, S.\n\n\n \n\n\n\n Mater. Adv., 4: 184-194. 2023.\n \n\n\n\n
\n\n\n\n \n \n \"ExperimentalPaper\n  \n \n\n \n \n doi\n  \n \n\n \n link\n  \n \n\n bibtex\n \n\n \n  \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n  \n \n \n\n\n\n
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@Article{D2MA00958G,\nauthor ="Finkler, Jonas A. and Goedecker, Stefan",\ntitle  ="Experimental absence of the non-perovskite ground state phases of MaPbI3 explained by a Funnel Hopping Monte Carlo study based on a neural network potential",\njournal  ="Mater. Adv.",\nyear  ="2023",\nvolume  ="4",\nissue  ="1",\npages  ="184-194",\npublisher  ="RSC",\ndoi  ="10.1039/D2MA00958G",\nurl  ="http://dx.doi.org/10.1039/D2MA00958G",\nabstract  ="Methylammonium lead iodide is a material known for its exceptional opto-electronic properties that make it a promising candidate for many high performance applications{,} such as light emitting diodes or solar cells. A recent computational structure search revealed two previously unknown non-perovskite polymorphs{,} that are lower in energy than the experimentally observed perovskite phases. To investigate the elusiveness of the non-perovskite phases in experimental studies{,} we extended our Funnel Hopping Monte Carlo (FHMC) method to periodic systems and performed extensive MC simulations driven by a machine learned potential. FHMC simulations that also include these newly discovered non-perovskite phases show that above temperatures of 200 K the perovskite phases are thermodynamically preferred. A comparison with the quasi-harmonic approximation highlights the importance of anharmonic effects captured by FHMC."}\n\n\n\n
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\n Methylammonium lead iodide is a material known for its exceptional opto-electronic properties that make it a promising candidate for many high performance applications, such as light emitting diodes or solar cells. A recent computational structure search revealed two previously unknown non-perovskite polymorphs, that are lower in energy than the experimentally observed perovskite phases. To investigate the elusiveness of the non-perovskite phases in experimental studies, we extended our Funnel Hopping Monte Carlo (FHMC) method to periodic systems and performed extensive MC simulations driven by a machine learned potential. FHMC simulations that also include these newly discovered non-perovskite phases show that above temperatures of 200 K the perovskite phases are thermodynamically preferred. A comparison with the quasi-harmonic approximation highlights the importance of anharmonic effects captured by FHMC.\n
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\n \n\n \n \n \n \n \n \n Targeting high symmetry in structure predictions by biasing the potential energy surface.\n \n \n \n \n\n\n \n Huber, H.; Sommer-Jörgensen, M.; Gubler, M.; and Goedecker, S.\n\n\n \n\n\n\n Phys. Rev. Res., 5: 013189. Mar 2023.\n \n\n\n\n
\n\n\n\n \n \n \"TargetingPaper\n  \n \n\n \n \n doi\n  \n \n\n \n link\n  \n \n\n bibtex\n \n\n \n\n \n  \n \n 1 download\n \n \n\n \n \n \n \n \n \n \n\n  \n \n \n\n\n\n
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@article{PhysRevResearch.5.013189,\n  title = {Targeting high symmetry in structure predictions by biasing the potential energy surface},\n  author = {Huber, Hannes and Sommer-J\\"orgensen, Martin and Gubler, Moritz and Goedecker, Stefan},\n  journal = {Phys. Rev. Res.},\n  volume = {5},\n  issue = {1},\n  pages = {013189},\n  numpages = {8},\n  year = {2023},\n  month = {Mar},\n  publisher = {American Physical Society},\n  doi = {10.1103/PhysRevResearch.5.013189},\n  url = {https://link.aps.org/doi/10.1103/PhysRevResearch.5.013189}\n}\n\n\n
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\n \n\n \n \n \n \n \n \n Efficient variable cell shape geometry optimization.\n \n \n \n \n\n\n \n Gubler, M.; Krummenacher, M.; Huber, H.; and Goedecker, S.\n\n\n \n\n\n\n Journal of Computational Physics: X, 17: 100131. 2023.\n \n\n\n\n
\n\n\n\n \n \n \"EfficientPaper\n  \n \n\n \n \n doi\n  \n \n\n \n link\n  \n \n\n bibtex\n \n\n \n  \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n  \n \n \n \n \n \n \n \n \n \n \n \n \n \n \n\n\n\n
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@article{GUBLER2023100131,\ntitle = {Efficient variable cell shape geometry optimization},\njournal = {Journal of Computational Physics: X},\nvolume = {17},\npages = {100131},\nyear = {2023},\nissn = {2590-0552},\ndoi = {https://doi.org/10.1016/j.jcpx.2023.100131},\nurl = {https://www.sciencedirect.com/science/article/pii/S2590055223000094},\nauthor = {Moritz Gubler and Marco Krummenacher and Hannes Huber and Stefan Goedecker},\nkeywords = {Computational physics, Geometry optimization, Variable cell shape, Materials science, Structure prediction, Potential energy surface},\nabstract = {A fast and reliable geometry optimization algorithm is presented that optimizes atomic positions and lattice vectors simultaneously. Using a series of benchmarks, it is shown that the method presented in this paper outperforms in most cases the standard optimization methods implemented in popular codes such as Quantum ESPRESSO and VASP. To motivate the variable cell shape optimization method presented in here, the eigenvalues of the lattice Hessian matrix are investigated thoroughly. It is shown that they change depending on the shape of the cell and the number of particles inside the cell. For certain cell shapes the resulting condition number of the lattice matrix can grow quadratically with respect to the number of particles. By a coordinate transformation, which can be applied to all variable cell shape optimization methods, the undesirable conditioning of the lattice Hessian matrix is eliminated.}\n}\n\n
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\n A fast and reliable geometry optimization algorithm is presented that optimizes atomic positions and lattice vectors simultaneously. Using a series of benchmarks, it is shown that the method presented in this paper outperforms in most cases the standard optimization methods implemented in popular codes such as Quantum ESPRESSO and VASP. To motivate the variable cell shape optimization method presented in here, the eigenvalues of the lattice Hessian matrix are investigated thoroughly. It is shown that they change depending on the shape of the cell and the number of particles inside the cell. For certain cell shapes the resulting condition number of the lattice matrix can grow quadratically with respect to the number of particles. By a coordinate transformation, which can be applied to all variable cell shape optimization methods, the undesirable conditioning of the lattice Hessian matrix is eliminated.\n
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\n \n\n \n \n \n \n \n \n Principles of isomer stability in small clusters.\n \n \n \n \n\n\n \n Fisicaro, G.; Schaefer, B.; Finkler, J. A.; and Goedecker, S.\n\n\n \n\n\n\n Mater. Adv., 4: 1746-1768. 2023.\n \n\n\n\n
\n\n\n\n \n \n \"PrinciplesPaper\n  \n \n\n \n \n doi\n  \n \n\n \n link\n  \n \n\n bibtex\n \n\n \n  \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n  \n \n \n\n\n\n
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@Article{D2MA01088G,\nauthor ="Fisicaro, Giuseppe and Schaefer, Bastian and Finkler, Jonas A. and Goedecker, Stefan",\ntitle  ="Principles of isomer stability in small clusters",\njournal  ="Mater. Adv.",\nyear  ="2023",\nvolume  ="4",\nissue  ="7",\npages  ="1746-1768",\npublisher  ="RSC",\ndoi  ="10.1039/D2MA01088G",\nurl  ="http://dx.doi.org/10.1039/D2MA01088G",\nabstract  ="In this work we study isomers of several representative small clusters to find principles for their stability. Our conclusions about the principles underlying the structure of clusters are based on a huge database of 44 000 isomers generated for 58 different clusters on the density functional theory level by Minima Hopping. We explore the potential energy surface of small neutral{,} anionic and cationic isomers{,} moving left to right across the third period of the periodic table and varying the number of atoms n and the cluster charge state q (Xqn{,} with X = {Na{,} Mg{,} Al{,} Si{,} Ge}{,} q = −1{,} 0{,} 1{,} 2). We use structural descriptors such as bond lengths and atomic coordination numbers{,} the surface to volume ratios and the shape factor as well as electronic descriptors such as shell filling and hardness to detect correlations with the stability of clusters. The isomers of metallic clusters are found to be structure seekers with a strong tendency to adopt compact shapes. However certain numbers of atoms can suppress the formation of nearly spherical metallic clusters. Small non-metallic clusters typically also do not adopt compact spherical shapes for their lowest energy structures. In both cases spherical jellium models are not any more applicable. Nevertheless for many structures{,} that frequently have a high degree of symmetry{,} the Kohn–Sham eigenvalues are bunched into shells and if the available electrons can completely fill such shells{,} a particularly stable structure can result. We call such a cluster whose shape gives rise to shells that can be completely filled by the number of available electrons an optimally matched cluster{,} since both the structure and the number of electrons must be special and match. In this way we can also explain the stability trends for covalent silicon and germanium cluster isomers{,} whose stability was previously explained by the presence of certain structural motifs. Thus we propose a unified framework to explain trends in the stability of isomers and to predict their structure for a wide range of small clusters."}\n\n
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\n In this work we study isomers of several representative small clusters to find principles for their stability. Our conclusions about the principles underlying the structure of clusters are based on a huge database of 44 000 isomers generated for 58 different clusters on the density functional theory level by Minima Hopping. We explore the potential energy surface of small neutral, anionic and cationic isomers, moving left to right across the third period of the periodic table and varying the number of atoms n and the cluster charge state q (Xqn, with X = Na, Mg, Al, Si, Ge, q = −1, 0, 1, 2). We use structural descriptors such as bond lengths and atomic coordination numbers, the surface to volume ratios and the shape factor as well as electronic descriptors such as shell filling and hardness to detect correlations with the stability of clusters. The isomers of metallic clusters are found to be structure seekers with a strong tendency to adopt compact shapes. However certain numbers of atoms can suppress the formation of nearly spherical metallic clusters. Small non-metallic clusters typically also do not adopt compact spherical shapes for their lowest energy structures. In both cases spherical jellium models are not any more applicable. Nevertheless for many structures, that frequently have a high degree of symmetry, the Kohn–Sham eigenvalues are bunched into shells and if the available electrons can completely fill such shells, a particularly stable structure can result. We call such a cluster whose shape gives rise to shells that can be completely filled by the number of available electrons an optimally matched cluster, since both the structure and the number of electrons must be special and match. In this way we can also explain the stability trends for covalent silicon and germanium cluster isomers, whose stability was previously explained by the presence of certain structural motifs. Thus we propose a unified framework to explain trends in the stability of isomers and to predict their structure for a wide range of small clusters.\n
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\n \n\n \n \n \n \n \n Preventing lead leakage in perovskite solar cells with a sustainable titanium dioxide sponge.\n \n \n \n\n\n \n Valastro, S.; Smecca, E.; Mannino, G.; Bongiorno, C.; Fisicaro, G.; Goedecker, S.; Arena, V.; Spampinato, C.; Deretzis, I.; Dattilo, S.; Scamporrino, A.; Carroccio, S.; Fazio, E.; Neri, F.; Bisconti, F.; Rizzo, A.; Spinella, C.; Magna, A.; and Alberti, A.\n\n\n \n\n\n\n Nature Sustainability, 6: 1-10. 05 2023.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n  \n \n\n \n link\n  \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n  \n \n \n\n\n\n
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@article{article,\nauthor = {Valastro, Salvatore and Smecca, Emanuele and Mannino, Giovanni and Bongiorno, Corrado and Fisicaro, Giuseppe and Goedecker, Stefan and Arena, Valentina and Spampinato, Carlo and Deretzis, Ioannis and Dattilo, Sandro and Scamporrino, Andrea and Carroccio, Sabrina and Fazio, Enza and Neri, Fortunato and Bisconti, Francesco and Rizzo, Aurora and Spinella, Corrado and Magna, Antonino and Alberti, Alessandra},\nyear = {2023},\nmonth = {05},\npages = {1-10},\ntitle = {Preventing lead leakage in perovskite solar cells with a sustainable titanium dioxide sponge},\nvolume = {6},\njournal = {Nature Sustainability},\ndoi = {10.1038/s41893-023-01120-w}\n}\n\n
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\n \n\n \n \n \n \n \n \n Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding.\n \n \n \n \n\n\n \n Ko, T. W.; Finkler, J. A.; Goedecker, S.; and Behler, J.\n\n\n \n\n\n\n Journal of Chemical Theory and Computation, 19(12): 3567-3579. 2023.\n PMID: 37289440\n\n\n\n
\n\n\n\n \n \n \"AccuratePaper\n  \n \n\n \n \n doi\n  \n \n\n \n link\n  \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n  \n \n \n\n\n\n
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@article{doi:10.1021/acs.jctc.2c01146,\nauthor = {Ko, Tsz Wai and Finkler, Jonas A. and Goedecker, Stefan and Behler, Jörg},\ntitle = {Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding},\njournal = {Journal of Chemical Theory and Computation},\nvolume = {19},\nnumber = {12},\npages = {3567-3579},\nyear = {2023},\ndoi = {10.1021/acs.jctc.2c01146},\nnote ={PMID: 37289440},\nURL = {https://doi.org/10.1021/acs.jctc.2c01146},\neprint = {https://doi.org/10.1021/acs.jctc.2c01146}\n}\n\n
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\n \n\n \n \n \n \n \n Ternary Phase Diagram of Nitrogen Doped Lutetium Hydrides.\n \n \n \n\n\n \n Gubler, M.; Krummenacher, M.; Finkler, J. A.; and Goedecker, S.\n\n\n \n\n\n\n 2023.\n \n\n\n\n
\n\n\n\n \n\n \n \n doi\n  \n \n\n \n link\n  \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n  \n \n \n\n\n\n
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@misc{gubler2023ternary,\n      title={Ternary Phase Diagram of Nitrogen Doped Lutetium Hydrides}, \n      author={Moritz Gubler and Marco Krummenacher and Jonas A. Finkler and Stefan Goedecker},\n      year={2023},\n      eprint={2306.07746},\n      archivePrefix={arXiv},\n      primaryClass={cond-mat.supr-con},\n      doi={https://doi.org/10.48550/arXiv.2306.07746}\n}\n\n
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\n \n\n \n \n \n \n \n \n The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high Tc superconductivity.\n \n \n \n \n\n\n \n Gubler, M.; Krummenacher, M.; Finkler, J. A; Flores-Livas, J. A; and Goedecker, S.\n\n\n \n\n\n\n New Journal of Physics, 25(12): 123008. dec 2023.\n \n\n\n\n
\n\n\n\n \n \n \"ThePaper\n  \n \n\n \n \n doi\n  \n \n\n \n link\n  \n \n\n bibtex\n \n\n \n  \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n  \n \n \n\n\n\n
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@article{Gubler_2023,\ndoi = {10.1088/1367-2630/ad0e1a},\nurl = {https://dx.doi.org/10.1088/1367-2630/ad0e1a},\nyear = {2023},\nmonth = {dec},\npublisher = {IOP Publishing},\nvolume = {25},\nnumber = {12},\npages = {123008},\nauthor = {Moritz Gubler and Marco Krummenacher and Jonas A Finkler and José A Flores-Livas and Stefan Goedecker},\ntitle = {The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high Tc superconductivity},\njournal = {New Journal of Physics},\nabstract = {This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable structures the convex hull of the formation enthalpies is constructed. To obtain the correct energetic ordering, the highly accurate RSCAN DFT functional is used in high quality all-electron calculations, eliminating possible pseudopotential errors. In this way, a novel lutetium hydride structure (HLu2) is found that is on the convex hull. An electron phonon analysis however shows that it is not a candidate structure for near ambient superconductivity. Besides this structure, which appears to have been missed in previous searches, possibly due to different DFT methodologies, our results agree closely with the results of previously published structure search efforts. This shows, that the field of crystal structure prediction has matured to a state where independent methodologies produce consistent and reproducible results, underlining the trustworthiness of modern crystal structure predictions. Hence it is quite unlikely that a structure, that would give rise within standard BCS theory to the superconducting properties, claimed to have been observed by Dasenbrock-Gammon et al (2023 Nature 615 244), exists. This solidifies the evidence that structures with high Tc conventional superconductivity, that could give rise to the experimental claims, do not exist in this material.}\n}\n\n\n
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\n This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable structures the convex hull of the formation enthalpies is constructed. To obtain the correct energetic ordering, the highly accurate RSCAN DFT functional is used in high quality all-electron calculations, eliminating possible pseudopotential errors. In this way, a novel lutetium hydride structure (HLu2) is found that is on the convex hull. An electron phonon analysis however shows that it is not a candidate structure for near ambient superconductivity. Besides this structure, which appears to have been missed in previous searches, possibly due to different DFT methodologies, our results agree closely with the results of previously published structure search efforts. This shows, that the field of crystal structure prediction has matured to a state where independent methodologies produce consistent and reproducible results, underlining the trustworthiness of modern crystal structure predictions. Hence it is quite unlikely that a structure, that would give rise within standard BCS theory to the superconducting properties, claimed to have been observed by Dasenbrock-Gammon et al (2023 Nature 615 244), exists. This solidifies the evidence that structures with high Tc conventional superconductivity, that could give rise to the experimental claims, do not exist in this material.\n
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\n \n\n \n \n \n \n \n \n Response to ``Comment on `Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions''' [J. Chem. Phys. 156, 034302 (2022)].\n \n \n \n \n\n\n \n Parsaeifard, B.; Krummenacher, M.; and Goedecker, S.\n\n\n \n\n\n\n JOURNAL OF CHEMICAL PHYSICS, 157(17). NOV 7 2022.\n \n\n\n\n
\n\n\n\n \n \n \"ResponsePaper\n  \n \n\n \n \n doi\n  \n \n\n \n link\n  \n \n\n bibtex\n \n\n \n\n \n\n \n \n \n \n \n \n \n\n  \n \n \n\n\n\n
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@article{ WOS:000880199800001,\nAuthor = {Parsaeifard, Behnam and Krummenacher, Marco and Goedecker, Stefan},\nTitle = {Response to ``Comment on `Manifolds of quasi-constant SOAP and ACSF\n   fingerprints and the resulting failure to machine learn four-body\n   interactions'{''} {[}J. Chem. Phys. 156, 034302 (2022)]},\nJournal = {JOURNAL OF CHEMICAL PHYSICS},\nYear = {2022},\nVolume = {157},\nNumber = {17},\nMonth = {NOV 7},\nDOI = {10.1063/5.0099525},\nArticle-Number = {177102},\nISSN = {0021-9606},\nEISSN = {1089-7690},\nUnique-ID = {WOS:000880199800001},\nURL={https://doi.org/10.1063/5.0099525},\n}\n\n
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\n \n\n \n \n \n \n \n First-principles equation of state of CHON resin for inertial confinement fusion applications.\n \n \n \n\n\n \n Zhang, S.; Karasiev, V. V.; Shaffer, N.; Mihaylov, D. I.; Nichols, K.; Paul, R.; Goshadze, R. M. N.; Ghosh, M.; Hinz, J.; Epstein, R.; Goedecker, S.; and Hu, S. X.\n\n\n \n\n\n\n PHYSICAL REVIEW E, 106(4). OCT 20 2022.\n \n\n\n\n
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@article{ WOS:000876633300006,\nAuthor = {Zhang, Shuai and Karasiev, Valentin V. and Shaffer, Nathaniel and\n   Mihaylov, Deyan I. and Nichols, Katarina and Paul, Reetam and Goshadze,\n   R. M. N. and Ghosh, Maitrayee and Hinz, Joshua and Epstein, Reuben and\n   Goedecker, Stefan and Hu, S. X.},\nTitle = {First-principles equation of state of CHON resin for inertial\n   confinement fusion applications},\nJournal = {PHYSICAL REVIEW E},\nYear = {2022},\nVolume = {106},\nNumber = {4},\nMonth = {OCT 20},\nDOI = {10.1103/PhysRevE.106.045207},\nArticle-Number = {045207},\nISSN = {2470-0045},\nEISSN = {2470-0053},\nUnique-ID = {WOS:000876633300006},\n}\n\n
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\n \n\n \n \n \n \n \n Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides.\n \n \n \n\n\n \n Gubler, M.; Flores-Livas, J. A.; Kozhevnikov, A.; and Goedecker, S.\n\n\n \n\n\n\n PHYSICAL REVIEW MATERIALS, 6(1). JAN 6 2022.\n \n\n\n\n
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@article{ WOS:000742378800001,\nAuthor = {Gubler, Moritz and Flores-Livas, Jose A. and Kozhevnikov, Anton and\n   Goedecker, Stefan},\nTitle = {Missing theoretical evidence for conventional room-temperature\n   superconductivity in low-enthalpy structures of carbonaceous sulfur\n   hydrides},\nJournal = {PHYSICAL REVIEW MATERIALS},\nYear = {2022},\nVolume = {6},\nNumber = {1},\nMonth = {JAN 6},\nDOI = {10.1103/PhysRevMaterials.6.014801},\nArticle-Number = {014801},\nISSN = {2475-9953},\nResearcherID-Numbers = {Flores-Livas, Jose A./T-4860-2018\n   },\nORCID-Numbers = {Goedecker, Stefan/0000-0002-3580-4186\n   Flores-Livas, Jose A./0000-0002-4183-1316\n   Gubler, Moritz/0000-0003-3113-2797},\nUnique-ID = {WOS:000742378800001},\n}\n\n
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\n \n\n \n \n \n \n \n Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions.\n \n \n \n\n\n \n Parsaeifard, B.; and Goedecker, S.\n\n\n \n\n\n\n JOURNAL OF CHEMICAL PHYSICS, 156(3). JAN 21 2022.\n \n\n\n\n
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@article{ WOS:000747696400015,\nAuthor = {Parsaeifard, Behnam and Goedecker, Stefan},\nTitle = {Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting\n   failure to machine learn four-body interactions},\nJournal = {JOURNAL OF CHEMICAL PHYSICS},\nYear = {2022},\nVolume = {156},\nNumber = {3},\nMonth = {JAN 21},\nDOI = {10.1063/5.0070488},\nArticle-Number = {034302},\nISSN = {0021-9606},\nEISSN = {1089-7690},\nORCID-Numbers = {Goedecker, Stefan/0000-0002-3580-4186},\nUnique-ID = {WOS:000747696400015},\n}\n\n
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\n  \n 2021\n \n \n (6)\n \n \n
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\n \n\n \n \n \n \n \n Large-scale structure prediction of near-stoichiometric magnesium oxide based on a machine-learned interatomic potential: Crystalline phases and oxygen-vacancy ordering.\n \n \n \n\n\n \n \n\n\n \n\n\n\n Physical Review Materials, 5(8): 083806. 2021.\n \n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  \n    Novel polymorphs and polytypes of lithium chloride from structure predictions based on charge equilibration via neural network technique.\n  \n  \n  \n  \n\n\n  \n  Rostami, S.; Ghasemi, S A.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review Materials, 5(12): 123603.  2021.\n  \n\n\n\n
\n\n\n\n  \n  \n    \"NovelPaper\n   \n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{rostami2021novel,\n  title={Novel polymorphs and polytypes of lithium chloride from structure predictions based on charge equilibration via neural network technique},\n  author={Rostami, Samare and Ghasemi, S Alireza and Goedecker, Stefan},\n  journal={Physical Review Materials},\n  volume={5},\n  number={12},\n  pages={123603},\n  year={2021},\n  publisher={American Physical Society},\n  DOI={https://doi.org/10.1103/PhysRevMaterials.5.123603},\n  URL={https://doi.org/10.1103/PhysRevMaterials.5.123603},\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  \n    General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer.\n  \n  \n  \n  \n\n\n  \n  Ko, T. W.; Finkler, J. A.; Goedecker, S.;  and Behler, J.\n\n\n  \n\n\n\n  Accounts of Chemical Research, 54(4): 808-817.  2021.\n  PMID: 33513012\n\n\n\n
\n\n\n\n  \n  \n    \"General-PurposePaper\n   \n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n   \n  \n    abstract \n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{doi:10.1021/acs.accounts.0c00689,\nauthor = {Ko, Tsz Wai and Finkler, Jonas A. and Goedecker, Stefan and Behler, Jörg},\ntitle = {General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer},\njournal = {Accounts of Chemical Research},\nvolume = {54},\nnumber = {4},\npages = {808-817},\nyear = {2021},\ndoi = {10.1021/acs.accounts.0c00689},\nnote ={PMID: 33513012},\nURL = {https://doi.org/10.1021/acs.accounts.0c00689},\neprint = {https://doi.org/10.1021/acs.accounts.0c00689},\nABSTRACT = {Conspectus:\nThe development of first-principles-quality machine learning potentials (MLP) has seen tremendous progress, now enabling computer simulations of complex systems for which sufficiently accurate interatomic potentials have not been available. These advances and the increasing use of MLPs for more and more diverse systems gave rise to new questions regarding their applicability and limitations, which has constantly driven new developments. The resulting MLPs can be classified into several generations depending on the types of systems they are able to describe. First-generation MLPs, as introduced 25 years ago, have been applicable to low-dimensional systems such as small molecules. MLPs became a practical tool for complex systems in chemistry and materials science with the introduction of high-dimensional neural network potentials (HDNNP) in 2007, which represented the first MLP of the second generation. Second-generation MLPs are based on the concept of locality and express the total energy as a sum of environment-dependent atomic energies, which allows applications to very large systems containing thousands of atoms with linearly scaling computational costs. Since second-generation MLPs do not consider interactions beyond the local chemical environments, a natural extension has been the inclusion of long-range interactions without truncation, mainly electrostatics, employing environment-dependent charges establishing the third MLP generation. A variety of second- and, to some extent, also third-generation MLPs are currently the standard methods in ML-based atomistic simulations.\nIn spite of countless successful applications, in recent years it has been recognized that the accuracy of MLPs relying on local atomic energies and charges is still insufficient for systems with long-ranged dependencies in the electronic structure. These can, for instance, result from nonlocal charge transfer or ionization and are omnipresent in many important types of systems and chemical processes such as the protonation and deprotonation of organic and biomolecules, redox reactions, and defects and doping in materials. In all of these situations, small local modifications can change the system globally, resulting in different equilibrium structures, charge distributions, and reactivity. These phenomena cannot be captured by second- and third-generation MLPs. Consequently, the inclusion of nonlocal phenomena has been identified as a next key step in the development of a new fourth generation of MLPs. While a first fourth-generation MLP, the charge equilibration neural network technique (CENT), was introduced in 2015, only very recently have a range of new general-purpose methods applicable to a broad range of physical scenarios emerged. In this Account, we show how fourth-generation HDNNPs can be obtained by combining the concepts of CENT and second-generation HDNNPs. These new MLPs allow for a highly accurate description of systems where nonlocal charge transfer is important.}\n}\n\n\n
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\n  Conspectus: The development of first-principles-quality machine learning potentials (MLP) has seen tremendous progress, now enabling computer simulations of complex systems for which sufficiently accurate interatomic potentials have not been available. These advances and the increasing use of MLPs for more and more diverse systems gave rise to new questions regarding their applicability and limitations, which has constantly driven new developments. The resulting MLPs can be classified into several generations depending on the types of systems they are able to describe. First-generation MLPs, as introduced 25 years ago, have been applicable to low-dimensional systems such as small molecules. MLPs became a practical tool for complex systems in chemistry and materials science with the introduction of high-dimensional neural network potentials (HDNNP) in 2007, which represented the first MLP of the second generation. Second-generation MLPs are based on the concept of locality and express the total energy as a sum of environment-dependent atomic energies, which allows applications to very large systems containing thousands of atoms with linearly scaling computational costs. Since second-generation MLPs do not consider interactions beyond the local chemical environments, a natural extension has been the inclusion of long-range interactions without truncation, mainly electrostatics, employing environment-dependent charges establishing the third MLP generation. A variety of second- and, to some extent, also third-generation MLPs are currently the standard methods in ML-based atomistic simulations. In spite of countless successful applications, in recent years it has been recognized that the accuracy of MLPs relying on local atomic energies and charges is still insufficient for systems with long-ranged dependencies in the electronic structure. These can, for instance, result from nonlocal charge transfer or ionization and are omnipresent in many important types of systems and chemical processes such as the protonation and deprotonation of organic and biomolecules, redox reactions, and defects and doping in materials. In all of these situations, small local modifications can change the system globally, resulting in different equilibrium structures, charge distributions, and reactivity. These phenomena cannot be captured by second- and third-generation MLPs. Consequently, the inclusion of nonlocal phenomena has been identified as a next key step in the development of a new fourth generation of MLPs. While a first fourth-generation MLP, the charge equilibration neural network technique (CENT), was introduced in 2015, only very recently have a range of new general-purpose methods applicable to a broad range of physical scenarios emerged. In this Account, we show how fourth-generation HDNNPs can be obtained by combining the concepts of CENT and second-generation HDNNPs. These new MLPs allow for a highly accurate description of systems where nonlocal charge transfer is important.\n
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\n  \n\n  \n  \n  \n  \n  \n  \n    A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer.\n  \n  \n  \n  \n\n\n  \n  Ko, T. W.; Finkler, J. A.; Goedecker, S.;  and Behler, J.\n\n\n  \n\n\n\n  Nature Communications, 12(1). Jan 2021.\n  \n\n\n\n
\n\n\n\n  \n  \n    \"APaper\n   \n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n   \n  \n    abstract \n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{Ko_2021,\ntitle={A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer},\nvolume={12},\nISSN={2041-1723},\nURL={http://dx.doi.org/10.1038/s41467-020-20427-2},\nDOI={10.1038/s41467-020-20427-2},\nnumber={1},\njournal={Nature Communications},\npublisher={Springer Science and Business Media LLC},\nauthor={Ko, Tsz Wai and Finkler, Jonas A. and Goedecker, Stefan and Behler, Jörg},\nyear={2021},\nmonth={Jan},\nABSTRACT = {Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus unable to take global changes in the electronic structure into account, which result from long-range charge transfer or different charge states. In this work we overcome this limitation by introducing a fourth-generation high-dimensional neural network potential that combines a charge equilibration scheme employing environment-dependent atomic electronegativities with accurate atomic energies. The method, which is able to correctly describe global charge distributions in arbitrary systems, yields much improved energies and substantially extends the applicability of modern machine learning potentials. This is demonstrated for a series of systems representing typical scenarios in chemistry and materials science that are incorrectly described by current methods, while the fourth-generation neural network potential is in excellent agreement with electronic structure calculations.}\n}\n\n
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\n  Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus unable to take global changes in the electronic structure into account, which result from long-range charge transfer or different charge states. In this work we overcome this limitation by introducing a fourth-generation high-dimensional neural network potential that combines a charge equilibration scheme employing environment-dependent atomic electronegativities with accurate atomic energies. The method, which is able to correctly describe global charge distributions in arbitrary systems, yields much improved energies and substantially extends the applicability of modern machine learning potentials. This is demonstrated for a series of systems representing typical scenarios in chemistry and materials science that are incorrectly described by current methods, while the fourth-generation neural network potential is in excellent agreement with electronic structure calculations.\n
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\n  \n\n  \n  \n  \n  \n  \n  \n    New strontium titanate polymorphs under high pressure.\n  \n  \n  \n  \n\n\n  \n  Ehsan Rahmatizad Khajehpasha, S. G.\n\n\n  \n\n\n\n  Journal of Computational Chemistry, 42(1).  2021.\n  \n\n\n\n
\n\n\n\n  \n  \n    \"NewPaper\n   \n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n   \n  \n    abstract \n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Nstpuhp2021,\nAUTHOR = {Ehsan Rahmatizad Khajehpasha, Stefan Goedecker, S. Alireza Ghasemi},\nTITLE = {New strontium titanate polymorphs under high pressure},\nJOURNAL = {Journal of Computational Chemistry},\nVOLUME = {42},\nYEAR = {2021},\nNUMBER = {1},\nARTICLE-NUMBER = {10},\nURL = {https://doi.org/10.1002/jcc.26490},\nISSN = {2410-3896},\nABSTRACT = {We report six new dynamically stable structures of SrTiO3 at various pressures ranging from 0 to 200 GPa. These structures were found by exploring the enthalpy surface with the Minima Hopping structure prediction method. The potential energy surface was generated by a machine learned potential, the charge equilibration via neural network technique (CENT), based on an extensive training data set of highly diverse SrTiO3 periodic and cluster structures. All our CENT structures were validated at the level of density functional theory. For our new structures, we performed phonon calculations and NVT molecular dynamics calculations to investigate their dynamical stability. Finally, X-ray diffraction patterns were simulated to help to identify our predicted structures in experiments.},\nDOI = {10.1002/jcc.26490 }\n}\n\n
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\n  We report six new dynamically stable structures of SrTiO3 at various pressures ranging from 0 to 200 GPa. These structures were found by exploring the enthalpy surface with the Minima Hopping structure prediction method. The potential energy surface was generated by a machine learned potential, the charge equilibration via neural network technique (CENT), based on an extensive training data set of highly diverse SrTiO3 periodic and cluster structures. All our CENT structures were validated at the level of density functional theory. For our new structures, we performed phonon calculations and NVT molecular dynamics calculations to investigate their dynamical stability. Finally, X-ray diffraction patterns were simulated to help to identify our predicted structures in experiments.\n
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\n  \n\n  \n  \n  \n  \n  \n  \n    Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System.\n  \n  \n  \n  \n\n\n  \n  Parsaeifard, B.; De, D. S.; Finkler, J. A.;  and Goedecker, S.\n\n\n  \n\n\n\n  Condensed Matter, 6(1).  2021.\n  \n\n\n\n
\n\n\n\n  \n  \n    \"Fingerprint-BasedPaper\n   \n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n   \n  \n    abstract \n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{condmat6010009,\nAUTHOR = {Parsaeifard, Behnam and De, Deb Sankar and Finkler, Jonas A.\nand Goedecker, Stefan},\nTITLE = {Fingerprint-Based Detection of Non-Local Effects in the\nElectronic Structure of a Simple Single Component Covalent System},\nJOURNAL = {Condensed Matter},\nVOLUME = {6},\nYEAR = {2021},\nNUMBER = {1},\nARTICLE-NUMBER = {9},\nURL = {https://www.mdpi.com/2410-3896/6/1/9},\nISSN = {2410-3896},\nABSTRACT = {Using fingerprints used mainly in machine learning schemes\nof the potential energy surface, we detect in a fully algorithmic way\nlong range effects on local physical properties in a simple covalent\nsystem of carbon atoms. The fact that these long range effects exist for\nmany configurations implies that atomistic simulation methods, such as\nforce fields or modern machine learning schemes, that are based on\nlocality assumptions, are limited in accuracy. We show that the basic\ndriving mechanism for the long range effects is charge transfer. If the\ncharge transfer is known, locality can be recovered for certain\nquantities such as the band structure energy.},\nDOI = {10.3390/condmat6010009}\n}\n\n
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\n  Using fingerprints used mainly in machine learning schemes of the potential energy surface, we detect in a fully algorithmic way long range effects on local physical properties in a simple covalent system of carbon atoms. The fact that these long range effects exist for many configurations implies that atomistic simulation methods, such as force fields or modern machine learning schemes, that are based on locality assumptions, are limited in accuracy. We show that the basic driving mechanism for the long range effects is charge transfer. If the charge transfer is known, locality can be recovered for certain quantities such as the band structure energy.\n
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\n       \n      2020\n      \n        \n        (6)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  \n    An assessment of the structural resolution of various fingerprints commonly used in machine learning.\n  \n  \n  \n  \n\n\n  \n  Parsaeifard, B.; De, D. S.; Christensen, A. S.; Faber, F. A.; Kocer, E.; De, S.; Behler, J.; von Lilienfeld, A.;  and Goedecker, S.\n\n\n  \n\n\n\n  Machine Learning: Science and Technology.  2020.\n  \n\n\n\n
\n\n\n\n  \n  \n    \"AnPaper\n   \n  \n\n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n   \n  \n    abstract \n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{10.1088/2632-2153/abb212,\n     author={Behnam Parsaeifard and Deb Sankar De and Anders Steen\nChristensen and Felix Andreas Faber and Emir Kocer and Sandip De and\nJörg Behler and Anatole von Lilienfeld and Stefan Goedecker},\n     title={An assessment of the structural resolution of various\nfingerprints commonly used in machine learning},\n     journal={Machine Learning: Science and Technology},\nurl={http://iopscience.iop.org/article/10.1088/2632-2153/abb212},\n     year={2020},\n     abstract={Atomic environment fingerprints are widely used in\ncomputational materials science, from ma-chine learning potentials to\nthe quantification of similarities between atomic configurations. Many\napproaches to the construction of such fingerprints, also called\nstructural descriptors, have been proposed. In this work, we compare the\nperformance of fingerprints based on the Overlap Matrix(OM), the Smooth\nOverlap of Atomic Positions (SOAP), Behler-Parrinello atom-centered\nsymmetry functions (ACSF), modified Behler-Parrinello symmetry functions\n(MBSF) used in the ANI-1ccxpotential and the\nFaber-Christensen-Huang-Lilienfeld (FCHL) fingerprint under various\naspects. We study their ability to resolve differences in local\nenvironments and in particular examine whether there are certain atomic\nmovements that leave the fingerprints exactly or nearly invariant. For\nthis purpose, we introduce a sensitivity matrix whose eigenvalues\nquantify the effect of atomic displacement modes on the fingerprint.\nFurther, we check whether these displacements correlate with the\nvariation of localized physical quantities such as forces. Finally, we\nextend our examination to the correlation between molecular fingerprints\nobtained from the atomic fingerprints and global quantities of entire\nmolecules.}\n}\n
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\n  Atomic environment fingerprints are widely used in computational materials science, from ma-chine learning potentials to the quantification of similarities between atomic configurations. Many approaches to the construction of such fingerprints, also called structural descriptors, have been proposed. In this work, we compare the performance of fingerprints based on the Overlap Matrix(OM), the Smooth Overlap of Atomic Positions (SOAP), Behler-Parrinello atom-centered symmetry functions (ACSF), modified Behler-Parrinello symmetry functions (MBSF) used in the ANI-1ccxpotential and the Faber-Christensen-Huang-Lilienfeld (FCHL) fingerprint under various aspects. We study their ability to resolve differences in local environments and in particular examine whether there are certain atomic movements that leave the fingerprints exactly or nearly invariant. For this purpose, we introduce a sensitivity matrix whose eigenvalues quantify the effect of atomic displacement modes on the fingerprint. Further, we check whether these displacements correlate with the variation of localized physical quantities such as forces. Finally, we extend our examination to the correlation between molecular fingerprints obtained from the atomic fingerprints and global quantities of entire molecules.\n
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\n  \n\n  \n  \n  \n  \n  \n  Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression.\n  \n  \n  \n\n\n  \n  Parsaeifard, B.; Tomerini, D.; De, D. S.;  and Goedecker, S.\n\n\n  \n\n\n\n  JOURNAL OF CHEMICAL PHYSICS, 153(21). DEC 7 2020.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{ ISI:000596134100004,\nAuthor = {Parsaeifard, Behnam and Tomerini, Daniele and De, Deb Sankar and\n   Goedecker, Stefan},\nTitle = {{Maximum volume simplex method for automatic selection and classification\n   of atomic environments and environment descriptor compression}},\nJournal = {{JOURNAL OF CHEMICAL PHYSICS}},\nYear = {{2020}},\nVolume = {{153}},\nNumber = {{21}},\nMonth = {{DEC 7}},\nDOI = {{10.1063/5.0030061}},\nArticle-Number = {{214104}},\nISSN = {{0021-9606}},\nEISSN = {{1089-7690}},\nORCID-Numbers = {{Goedecker, Stefan/0000-0002-3580-4186}},\nUnique-ID = {{ISI:000596134100004}},\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Nonexistence of the decahedral Si20H20 cage: Levinthal's paradox revisited.\n  \n  \n  \n\n\n  \n  De, D. S.; Schaefer, B.; von Issendorff, B.;  and Goedecker, S.\n\n\n  \n\n\n\n  PHYSICAL REVIEW B, 101(21). JUN 1 2020.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{ ISI:000537145900005,\nAuthor = {De, Deb Sankar and Schaefer, Bastian and von Issendorff, Bernd and\n   Goedecker, Stefan},\nTitle = {{Nonexistence of the decahedral Si20H20 cage: Levinthal's paradox\n   revisited}},\nJournal = {{PHYSICAL REVIEW B}},\nYear = {{2020}},\nVolume = {{101}},\nNumber = {{21}},\nMonth = {{JUN 1}},\nDOI = {{10.1103/PhysRevB.101.214303}},\nArticle-Number = {{214303}},\nISSN = {{2469-9950}},\nEISSN = {{2469-9969}},\nResearcherID-Numbers = {{von Issendorff, Bernd/B-1941-2015}},\nORCID-Numbers = {{von Issendorff, Bernd/0000-0002-4358-4494}},\nUnique-ID = {{ISI:000537145900005}},\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations.\n  \n  \n  \n\n\n  \n  Ratcliff, L.; Dawson, W.; Fisicaro, G.; Caliste, D.; Mohr, S.; Degomme, A.; Videau, B.; Cristiglio, V.; Stella, M.; D'Alessandro, M.; Goedecker, S.; Nakajima, T.; Deutsch, T.;  and Genovese, L.\n\n\n  \n\n\n\n  JOURNAL OF CHEMICAL PHYSICS, 152(19). MAY 21 2020.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{ ISI:000536701800005,\nAuthor = {Ratcliff, Laura and Dawson, William and Fisicaro, Giuseppe and Caliste,\n   Damien and Mohr, Stephan and Degomme, Augustin and Videau, Brice and\n   Cristiglio, Viviana and Stella, Martina and D'Alessandro, Marco and\n   Goedecker, Stefan and Nakajima, Takahito and Deutsch, Thierry and\n   Genovese, Luigi},\nTitle = {{Flexibilities of wavelets as a computational basis set for large-scale\n   electronic structure calculations}},\nJournal = {{JOURNAL OF CHEMICAL PHYSICS}},\nYear = {{2020}},\nVolume = {{152}},\nNumber = {{19}},\nMonth = {{MAY 21}},\nDOI = {{10.1063/5.0004792}},\nISSN = {{0021-9606}},\nEISSN = {{1089-7690}},\nResearcherID-Numbers = {{Deutsch, Thierry/A-6077-2009\n   Genovese, Luigi/C-5937-2011\n   Mohr, Stephan/K-1212-2015\n   }},\nORCID-Numbers = {{Deutsch, Thierry/0000-0001-7503-3390\n   Genovese, Luigi/0000-0003-1747-0247\n   Cristiglio, Viviana/0000-0003-3608-9222\n   Fisicaro, Giuseppe/0000-0003-4502-3882\n   Stella, Martina/0000-0002-4348-1006\n   Mohr, Stephan/0000-0003-2510-5805\n   Dawson, William/0000-0003-4480-8565}},\nUnique-ID = {{ISI:000536701800005}},\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity.\n  \n  \n  \n\n\n  \n  Finkler, J. A.;  and Goedecker, S.\n\n\n  \n\n\n\n  JOURNAL OF CHEMICAL PHYSICS, 152(16). APR 30 2020.\n  \n\n\n\n
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@article{ ISI:000530292300001,\nAuthor = {Finkler, Jonas A. and Goedecker, Stefan},\nTitle = {{Funnel hopping Monte Carlo: An efficient method to overcome broken\n   ergodicity}},\nJournal = {{JOURNAL OF CHEMICAL PHYSICS}},\nYear = {{2020}},\nVolume = {{152}},\nNumber = {{16}},\nMonth = {{APR 30}},\nDOI = {{10.1063/5.0004106}},\nArticle-Number = {{164106}},\nISSN = {{0021-9606}},\nEISSN = {{1089-7690}},\nORCID-Numbers = {{Goedecker, Stefan/0000-0002-3580-4186\n   Finkler, Jonas A./0000-0003-4970-575X}},\nUnique-ID = {{ISI:000530292300001}},\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces.\n  \n  \n  \n\n\n  \n  Fisicaro, G.; Filice, S.; Scalese, S.; Compagnini, G.; Reitano, R.; Genovese, L.; Goedecker, S.; Deretzis, I.;  and La Magna, A.\n\n\n  \n\n\n\n  JOURNAL OF PHYSICAL CHEMISTRY C, 124(4): 2406-2419. JAN 30 2020.\n  \n\n\n\n
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@article{ ISI:000510529400018,\nAuthor = {Fisicaro, Giuseppe and Filice, Simona and Scalese, Silvia and\n   Compagnini, Giuseppe and Reitano, Riccardo and Genovese, Luigi and\n   Goedecker, Stefan and Deretzis, Ioannis and La Magna, Antonino},\nTitle = {{Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2\n   (101) Surfaces}},\nJournal = {{JOURNAL OF PHYSICAL CHEMISTRY C}},\nYear = {{2020}},\nVolume = {{124}},\nNumber = {{4}},\nPages = {{2406-2419}},\nMonth = {{JAN 30}},\nDOI = {{10.1021/acs.jpcc.9b05400}},\nISSN = {{1932-7447}},\nEISSN = {{1932-7455}},\nResearcherID-Numbers = {{Deretzis, Ioannis/J-8191-2019\n   Scalese, Silvia/AAW-2166-2020\n   Genovese, Luigi/C-5937-2011\n   Compagnini, Giuseppe/B-1144-2010\n   }},\nORCID-Numbers = {{Deretzis, Ioannis/0000-0001-7252-1831\n   Genovese, Luigi/0000-0003-1747-0247\n   Compagnini, Giuseppe/0000-0002-5321-5502\n   Fisicaro, Giuseppe/0000-0003-4502-3882}},\nUnique-ID = {{ISI:000510529400018}},\n}\n\n\n
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\n       \n      2019\n      \n        \n        (12)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  \n    Finding Reaction Pathways with Optimal Atomic Index Mappings.\n  \n  \n  \n  \n\n\n  \n  De, D. S.; Krummenacher, M.; Schaefer, B.;  and Goedecker, S.\n\n\n  \n\n\n\n  Phys. Rev. Lett., 123(6): 206102. Nov 2019.\n  \n\n\n\n
\n\n\n\n  \n  \n    \"FindingPaper\n   \n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{PhysRevLett2019,\n  title = {Finding Reaction Pathways with Optimal Atomic Index Mappings},\n  author = {De, Deb Sankar and Krummenacher, Marco and Schaefer, Bastian and Goedecker, Stefan},\n  journal = {Phys. Rev. Lett.},\n  volume = {123},\n  issue = {20},\n  pages = {206102},\n  number = {6},\n  year = {2019},\n  month = {Nov},\n  publisher = {American Physical Society},\n  doi = {10.1103/PhysRevLett.123.206102},\n  url = {https://link.aps.org/doi/10.1103/PhysRevLett.123.206102}\n}\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Controlled switching of a single CuPc molecule on Cu (111) at low temperature.\n  \n  \n  \n\n\n  \n  Fremy-Koch, S.; Sadeghi, A.; Pawlak, R.; Kawai, S.; Baratoff, A.; Goedecker, S.; Meyer, E.;  and Glatzel, T.\n\n\n  \n\n\n\n  Physical Review B, 100(15): 155427. October 2019.\n  \n\n\n\n
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@article{fremy2019controlled,\n  title={Controlled switching of a single CuPc molecule on Cu (111) at low temperature},\n  author={Fremy-Koch, Sweetlana and Sadeghi, Ali and Pawlak, R{\\'e}my and Kawai, Shigeki and Baratoff, Alexis and Goedecker, Stefan and Meyer, Ernst and Glatzel, Thilo},\n  journal={Physical Review B},\n  volume={100},\n  number={15},\n  pages={155427},\n  year={2019},\n  month={October},\n  publisher={APS},\n  doi = {10.1103/PhysRevB.100.155427}\n}\n\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Evidence for carbon clusters present near thermal gate oxides affecting the electronic band structure in SiC-MOSFET.\n  \n  \n  \n\n\n  \n  Dutta, D.; De, D. S.; Fan, D.; Roy, S.; Alfieri, G.; Camarda, M.; Amsler, M.; Lehmann, J.; Bartolf, H.; Goedecker, S.;  and Jung, T. A.\n\n\n  \n\n\n\n  Applied Physics Letters, 115(10): 101601. September 2019.\n  \n\n\n\n
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@article{dutta2019evidence,\n  title={Evidence for carbon clusters present near thermal gate oxides affecting the electronic band structure in SiC-MOSFET},\n  author={Dutta,D.  and De,D. S.  and Fan,D.  and Roy,S.  and Alfieri,G.  and Camarda,M.  and Amsler,M.  and Lehmann,J.  and Bartolf,H.  and Goedecker,S.  and Jung,T. A.},\n  journal={Applied Physics Letters},\n  volume={115},\n  number={10},\n  pages={101601},\n  year={2019},\n  month = {September},\n  publisher={AIP Publishing},\n  doi = {10.1063/1.5112779}\n}\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  A Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor.\n  \n  \n  \n\n\n  \n  Graužinytė, M.; Tomerini, D.; Goedecker, S.;  and Flores-Livas, J. A\n\n\n  \n\n\n\n  The Journal of Physical Chemistry C, 123(24): 14909-14913. May 2019.\n  \n\n\n\n
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@article{grauvzinyte2019divalent,\n  title={A Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor},\n  author={Grau{\\v{z}}inyt{\\.e}, Migl{\\.e} and Tomerini, Daniele and Goedecker, Stefan and Flores-Livas, Jos{\\'e} A},\n  journal={The Journal of Physical Chemistry C},\n  volume = {123},\n  number = {24},\n  pages = {14909-14913},\n  year={2019},\n  month = {May},\n  publisher={ACS Publications},\n  doi = {10.1021/acs.jpcc.9b02049}\n}\n\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Atomic Friction: Anisotropy and Asymmetry Effects.\n  \n  \n  \n\n\n  \n  Fessler, G.; Sadeghi, A.; Glatzel, T.; Goedecker, S.;  and Meyer, E.\n\n\n  \n\n\n\n  Tribology Letters, 67(2): 59. April 2019.\n  \n\n\n\n
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@article{fessler2019atomic,\n  title={Atomic Friction: Anisotropy and Asymmetry Effects},\n  author={Fessler, Gregor and Sadeghi, Ali and Glatzel, Thilo and Goedecker, Stefan and Meyer, Ernst},\n  journal={Tribology Letters},\n  volume={67},\n  number={2},\n  pages={59},\n  year={2019},\n  month = {April},\n  publisher={Springer},\n  doi = {10.1007/s11249-019-1172-9}\n}\n\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  A Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor.\n  \n  \n  \n\n\n  \n  Graužinytė, M.; Tomerini, D.; Goedecker, S.;  and Flores-Livas, J. A\n\n\n  \n\n\n\n  The Journal of Physical Chemistry C, 123(24): 14909-14913. May 2019.\n  \n\n\n\n
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@article{grauvzinyte2019divalent,\n  title={A Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor},\n  author={Grau{\\v{z}}inyt{\\.e}, Migl{\\.e} and Tomerini, Daniele and Goedecker, Stefan and Flores-Livas, Jos{\\'e} A},\n  journal={The Journal of Physical Chemistry C},\n  year={2019},\n  month = {May},\n  volume = {123},\n  number = {24},\n  pages = {14909-14913},\n  publisher={ACS Publications},\n  doi = {10.1021/acs.jpcc.9b02049}\n}\n\n\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Direct observation of single organic molecules grafted on the surface of a silicon nanowire.\n  \n  \n  \n\n\n  \n  Puglisi, R. A; Caccamo, S.; Bongiorno, C.; Fisicaro, G.; Genovese, L.; Goedecker, S.; Mannino, G.;  and La Magna, A.\n\n\n  \n\n\n\n  Scientific reports, 9(1): 5647. April 2019.\n  \n\n\n\n
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@article{puglisi2019direct,\n  title={Direct observation of single organic molecules grafted on the surface of a silicon nanowire},\n  author={Puglisi, Rosaria A and Caccamo, Sebastiano and Bongiorno, Corrado and Fisicaro, Giuseppe and Genovese, Luigi and Goedecker, Stefan and Mannino, Giovanni and La Magna, Antonino},\n  journal={Scientific reports},\n  volume={9},\n  number={1},\n  pages={5647},\n  year={2019},\n  month = {April},\n  publisher={Nature Publishing Group},\n  doi = {10.1038/s41598-019-42073-5}\n}\n\n\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Rare-earth magnetic nitride perovskites.\n  \n  \n  \n\n\n  \n  Flores-Livas, J. A; Sarmiento-Pérez, R; Botti, S.; Goedecker, S.;  and Marques, M. A.\n\n\n  \n\n\n\n  Journal of Physics: Materials, 2(2): 025003. March 2019.\n  \n\n\n\n
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@article{flores2019rare,\n  title={Rare-earth magnetic nitride perovskites},\n  author={Flores-Livas, Jos{\\'e} A and Sarmiento-P{\\'e}rez, R and Botti, Silvana and Goedecker, Stefan and Marques, Miguel AL},\n  journal={Journal of Physics: Materials},\n  volume={2},\n  number={2},\n  pages={025003},\n  year={2019},\n  month = {March},\n  publisher={IOP Publishing},\n  doi = {10.1088/2515-7639/ab083e}\n}\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Solvent-aware interfaces in continuum solvation.\n  \n  \n  \n\n\n  \n  Andreussi, O.; Hörmann, N. G.; Nattino, F.; Fisicaro, G.; Goedecker, S.;  and Marzari, N.\n\n\n  \n\n\n\n  Journal of chemical theory and computation, 15(3): 1996–2009. January 2019.\n  \n\n\n\n
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@article{andreussi2019solvent,\n  title={Solvent-aware interfaces in continuum solvation},\n  author={Andreussi, Oliviero and Hörmann, Nicolas Georg and Nattino, Francesco and Fisicaro, Giuseppe and Goedecker, Stefan and Marzari, Nicola},\n  journal={Journal of chemical theory and computation},\n  volume={15},\n  number={3},\n  pages={1996--2009},\n  year={2019},\n  month = {January},\n  publisher={ACS Publications},\n  doi = {10.1021/acs.jctc.8b01174}\n}\n\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Computational acceleration of prospective dopant discovery in cuprous iodide.\n  \n  \n  \n\n\n  \n  Grauzinyte, M.; Botti, S.; Marques, M. A.; Goedecker, S.;  and Flores-Livas, J. A\n\n\n  \n\n\n\n  Physical Chemistry Chemical Physics. July 2019.\n  \n\n\n\n
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@article{grauzinyte2019computational,\n  title={Computational acceleration of prospective dopant discovery in cuprous iodide},\n  author={Grauzinyte, Migle and Botti, Silvana and Marques, Miguel AL and Goedecker, Stefan and Flores-Livas, Jos{\\'e} A},\n  journal={Physical Chemistry Chemical Physics},\n  year={2019},\n  month = {July},\n  publisher={Royal Society of Chemistry},\n  doi = {10.1039/C9CP02711D}\n}\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Surface reconstructions and premelting of the ($100$) $\\mbox{CaF}_{2}$ surface.\n  \n  \n  \n\n\n  \n  Faraji, S.; Ghasemi, S A.; Parsaeifard, B.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Chemistry Chemical Physics, 21: 16270. July 2019.\n  \n\n\n\n
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@article{faraji2019surface,\n  title={Surface reconstructions and premelting of the ($100$) $\\mbox{CaF}_{2}$ surface},\n  author={Faraji, Somayeh and Ghasemi, S Alireza and Parsaeifard, Behnam and Goedecker, Stefan},\n  journal={Physical Chemistry Chemical Physics},\n  year={2019},\n  month = {July},\n  volume = {21},\n  pages = {16270},\n  publisher={Royal Society of Chemistry},\n  doi = {10.1039/C9CP02213A}\n}\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Surfactant-assisted synthesis of large Cu-BTC MOFs single crystals and the potential utilization as photodetectors.\n  \n  \n  \n\n\n  \n  Sun, Y.; Amsler, M.; Goedecker, S.; Caravella, A.; Yoshida, M.;  and Kato, M.\n\n\n  \n\n\n\n  CrystEngComm, 21: 3948. May 2019.\n  \n\n\n\n
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@article{sun2019surfactant,\n  title={Surfactant-assisted synthesis of large Cu-BTC MOFs single crystals and the potential utilization as photodetectors},\n  author={Sun, Yu and Amsler, Maximilian and Goedecker, Stefan and Caravella, Alessio and Yoshida, Masaki and Kato, Masako},\n  journal={CrystEngComm},\n  volume = {21},\n  pages = {3948},\n  year={2019},\n  month = {May},\n  publisher={Royal Society of Chemistry},\n  doi = {10.1039/C9CE00440H}\n}\n\n\n\n
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\n       \n      2018\n      \n        \n        (6)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Towards bipolar tin monoxide: Revealing unexplored dopants.\n  \n  \n  \n\n\n  \n  Graužinytė, M.; Goedecker, S.;  and Flores-Livas, J. A.\n\n\n  \n\n\n\n  Phys. Rev. Materials, 2: 104604. Oct 2018.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{grauvzinyte2018towards,\n  title = {Towards bipolar tin monoxide: Revealing unexplored dopants},\n  author = {Grau{\\v{z}}inyt{\\.e}, Migl{\\.e} and Goedecker, Stefan and Flores-Livas, Jos\\'e A.},\n  journal = {Phys. Rev. Materials},\n  volume = {2},\n  issue = {10},\n  pages = {104604},\n  numpages = {11},\n  year = {2018},\n  month = {Oct},\n  publisher = {American Physical Society},\n  doi = {10.1103/PhysRevMaterials.2.104604}\n}\n\n\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Emergence of hidden phases of methylammonium lead iodide $({\\mathrm{CH}}_{3}{\\mathrm{NH}}_{3}{\\mathrm{PbI}}_{3})$ upon compression.\n  \n  \n  \n\n\n  \n  Flores-Livas, J. A.; Tomerini, D.; Amsler, M.; Boziki, A.; Rothlisberger, U.;  and Goedecker, S.\n\n\n  \n\n\n\n  Phys. Rev. Materials, 2: 085201. Aug 2018.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{flores2018emergence,\n  title = {Emergence of hidden phases of methylammonium lead iodide $({\\mathrm{CH}}_{3}{\\mathrm{NH}}_{3}{\\mathrm{PbI}}_{3})$ upon compression},\n  author = {Flores-Livas, Jos\\'e A. and Tomerini, Daniele and Amsler, Maximilian and Boziki, Ariadni and Rothlisberger, Ursula and Goedecker, Stefan},\n  journal = {Phys. Rev. Materials},\n  volume = {2},\n  issue = {8},\n  pages = {085201},\n  numpages = {8},\n  year = {2018},\n  month = {Aug},\n  publisher = {American Physical Society},\n  doi = {10.1103/PhysRevMaterials.2.085201}\n}\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  New Route for “Cold-Passivation” of Defects in Tin-Based Oxides.\n  \n  \n  \n\n\n  \n  Rucavado, E.; Graužinytė, M.; Flores-Livas, J. A.; Jeangros, Q.; Landucci, F.; Lee, Y.; Koida, T.; Goedecker, S.; Hessler-Wyser, A.; Ballif, C.;  and Morales-Masis, M.\n\n\n  \n\n\n\n  The Journal of Physical Chemistry C, 122(31): 17612-17620.  2018.\n  \n\n\n\n
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@article{rucavado2018new,\n\tauthor = {Rucavado, Esteban and Grau{\\v{z}}inyt{\\.e}, Migl{\\.e} and Flores-Livas, Jos{\\'e} A. and Jeangros, Quentin and Landucci, Federica and Lee, Yeonbae and Koida, Takashi and Goedecker, Stefan and Hessler-Wyser, Aïcha and Ballif, Christophe and Morales-Masis, Monica},\n\ttitle = {New Route for “Cold-Passivation” of Defects in Tin-Based Oxides},\n\tjournal = {The Journal of Physical Chemistry C},\n\tvolume = {122},\n\tnumber = {31},\n\tpages = {17612-17620},\n\tyear = {2018},\n\tdoi = {10.1021/acs.jpcc.8b02302}\n        }\n\n\n\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Influence of an external electric field on the potential-energy surface of alkali-metal-decorated $\\mbox{C}_{60}$.\n  \n  \n  \n\n\n  \n  De, D. S.; Saha, S.; Genovese, L.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review A, 97(6): 063401. Jun 2018.\n  \n\n\n\n
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@article{de2018influence,\n  title={Influence of an external electric field on the potential-energy surface of alkali-metal-decorated $\\mbox{C}_{60}$},\n  author={De, Deb Sankar and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan},\n  journal={Physical Review A},\n  volume={97},\n  number={6},\n  pages={063401},\n  year={2018},\n  publisher={APS},\n  month = {Jun},\n  doi = {10.1103/PhysRevA.97.063401}\n}\n\n\n\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers.\n  \n  \n  \n\n\n  \n  Ratcliff, L. E; Degomme, A.; Flores-Livas, J. A; Goedecker, S.;  and Genovese, L.\n\n\n  \n\n\n\n  Journal of Physics: Condensed Matter, 30(9): 095901. Feb 2018.\n  \n\n\n\n
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@article{ratcliff2018affordable,\n  title={Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers},\n  author={Ratcliff, Laura E and Degomme, Augustin and Flores-Livas, Jos{\\'e} A and Goedecker, Stefan and Genovese, Luigi},\n  journal={Journal of Physics: Condensed Matter},\n  volume={30},\n  number={9},\n  pages={095901},\n  year={2018},\n  month ={Feb},\n  publisher={IOP Publishing},\n  doi = {10.1088/1361-648X/aaa8c9},\n  File = {:Augustin2018.pdf:PDF}\n}\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Stable structures of exohedrally decorated $\\mbox{C}_{60}$-fullerenes.\n  \n  \n  \n\n\n  \n  De, D. S.; Flores-Livas, J. A; Saha, S.; Genovese, L.;  and Goedecker, S.\n\n\n  \n\n\n\n  Carbon, 129: 847 - 853.  2018.\n  \n\n\n\n
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@article{SANKARDE2018847,\n\ttitle={Stable structures of exohedrally decorated $\\mbox{C}_{60}$-fullerenes},\n\tauthor={De, Deb Sankar and Flores-Livas, Jos{\\'e} A and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan},\n\tjournal = {Carbon},\n\tvolume = {129},\n\tpages = {847 - 853},\n\tyear = {2018},\n\tpublisher={Elsevier},\n        doi = {10.1016/j.carbon.2017.11.086}\n}\n\n
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\n       \n      2017\n      \n        \n        (10)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Computational Screening of Useful Hole–Electron Dopants in $\\mbox{SnO}_{2}$.\n  \n  \n  \n\n\n  \n  Graužinytė, M.; Goedecker, S.;  and Flores-Livas, J. A\n\n\n  \n\n\n\n  Chemistry of Materials, 29(23). Nov 2017.\n  \n\n\n\n
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@article{grauzinyte2017computational,\n  title={Computational Screening of Useful Hole--Electron Dopants in $\\mbox{SnO}_{2}$},\n  author={Grau{\\v{z}}inyt{\\.e}, Migl{\\.e} and Goedecker, Stefan and Flores-Livas, Jos{\\'e} A},\n  journal={Chemistry of Materials},\n  volume={29},\n  number={23},\n  year={2017},\n  month = {Nov},\n  publisher={ACS Publications},\n  doi=  {10.1021/acs.chemmater.7b03862}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Metastable exohedrally decorated Borospherene $\\mbox{B}_{40}$.\n  \n  \n  \n\n\n  \n  Saha, S.; Genovese, L.;  and Goedecker, S.\n\n\n  \n\n\n\n  Scientific Reports, 7. Aug 2017.\n  \n\n\n\n
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@article{saha2017,\n  title={Metastable exohedrally decorated Borospherene $\\mbox{B}_{40}$},\n  author={Saha, Santanu and Genovese, Luigi and Goedecker, Stefan},\n  journal={Scientific Reports},\n  volume={7},\n  year={2017},\n  month = {Aug},\n  publisher={Nature Publishing Group},\n  doi=  {10.1038/s41598-017-07145-4},\n  File = {:saha2017.pdf:PDF}  \n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Emergence of superconductivity in doped $\\mbox{H}_{2}\\mbox{O}$ ice at high pressure.\n  \n  \n  \n\n\n  \n  Flores-Livas, J. A; Sanna, A.; Graužinytė, M.; Davydov, A.; Goedecker, S.;  and Marques, M. A.\n\n\n  \n\n\n\n  Scientific Reports, 7. Jul 2017.\n  \n\n\n\n
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@article{flores2017c,\n  title={Emergence of superconductivity in doped $\\mbox{H}_{2}\\mbox{O}$ ice at high pressure},\n  author={Flores-Livas, Jos{\\'e} A and Sanna, Antonio and Grau{\\v{z}}inyt{\\.e}, Migl{\\.e} and Davydov, Arkadiy and Goedecker, Stefan and Marques, Miguel AL},\n  journal={Scientific Reports},\n  volume={7},\n  year={2017},\n  month = {Jul},\n  publisher={Nature Publishing Group},\n  doi=  {10.1038/s41598-017-07145-4},\n  File = {:flores2017c.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure.\n  \n  \n  \n\n\n  \n  Flores-Livas, J. A.; Sanna, A.; Drozdov, A. P.; Boeri, L.; Profeta, G.; Eremets, M.;  and Goedecker, S.\n\n\n  \n\n\n\n  Phys. Rev. Materials, 1: 024802. Jul 2017.\n  \n\n\n\n
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@article{Flores2017b,\n  title = {Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure},\n  author = {Flores-Livas, Jos\\'e A. and Sanna, Antonio and Drozdov, Alexander P. and Boeri, Lilia and Profeta, Gianni and Eremets, Mikhail and Goedecker, Stefan},\n  journal = {Phys. Rev. Materials},\n  volume = {1},\n  issue = {2},\n  pages = {024802},\n  numpages = {8},\n  year = {2017},\n  month = {Jul},\n  publisher = {American Physical Society},\n  doi = {10.1103/PhysRevMaterials.1.024802},\n  File = {:Flores2017b.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Surface reconstruction of fluorites in vacuum and aqueous environment.\n  \n  \n  \n\n\n  \n  Fisicaro, G.; Sicher, M.; Amsler, M.; Saha, S.; Genovese, L.;  and Goedecker, S.\n\n\n  \n\n\n\n  Phys. Rev. Materials, 1: 033609. Aug 2017.\n  \n\n\n\n
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@article{Fisicaro2017b,\n  title = {Surface reconstruction of fluorites in vacuum and aqueous environment},\n  author = {Fisicaro, Giuseppe and Sicher, Michael and Amsler, Maximilian and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan},\n  journal = {Phys. Rev. Materials},\n  volume = {1},\n  issue = {3},\n  pages = {033609},\n  numpages = {14},\n  year = {2017},\n  month = {Aug},\n  publisher = {American Physical Society},\n  doi = {10.1103/PhysRevMaterials.1.033609},\n  File = {:Fisicaro2017b.pdf:PDF}\n}\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Soft-sphere continuum solvation in electronic-structure calculations.\n  \n  \n  \n\n\n  \n  Fisicaro, G.; Genovese, L.; Andreussi, O.; Mandal, S.; Nair, N. N.; Marzari, N.;  and Goedecker, S.\n\n\n  \n\n\n\n  Journal of Chemical Theory and Computation, 13(8): 3829. june 2017.\n  \n\n\n\n
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@article{Fisicaro2017,\nauthor = {Fisicaro, Giuseppe and Genovese, Luigi and Andreussi, Oliviero and Mandal, Sagarmoy and Nair, Nisanth N. and Marzari, Nicola and Goedecker, Stefan},\ntitle = {Soft-sphere continuum solvation in electronic-structure calculations},\njournal = {Journal of Chemical Theory and Computation},\nvolume = {13},\nnumber = {8},\npages = {3829},\nyear = {2017},\nmonth                    = june,                                    \ndoi = {10.1021/acs.jctc.7b00375},\n  File = {:Fisicaro2017.pdf:PDF}\n}\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  The Elephant in the Room of Density Functional Theory Calculations.\n  \n  \n  \n\n\n  \n  Jensen, S. R.; Saha, S.; Flores-Livas, J. A.; Huhn, W.; Blum, V.; Goedecker, S.;  and Frediani, L.\n\n\n  \n\n\n\n  The Journal of Physical Chemistry Letters, 8(7): 1449-1457. March 2017.\n  \n\n\n\n
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@article{Jensen2017,\n  author = {Jensen, Stig Rune and Saha, Santanu and Flores-Livas, José A. and Huhn, William and Blum, Volker and Goedecker, Stefan and Frediani, Luca},\n  title = {The Elephant in the Room of Density Functional Theory Calculations},\n  journal = {The Journal of Physical Chemistry Letters},\n  volume = {8},\n  number = {7},\n  pages = {1449-1457},\n  year = {2017},\n  month = mar,\n  doi = {10.1021/acs.jpclett.7b00255},\n  Arxivid = {arXiv:1702.00957}\n}\n\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride.\n  \n  \n  \n\n\n  \n  Faraji, S.; Ghasemi, S. A.; Rostami, S.; Rasoulkhani, R.; Schaefer, B.; Goedecker, S.;  and Amsler, M.\n\n\n  \n\n\n\n  Physical Review B, 95: 104105. March 2017.\n  \n\n\n\n
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@article{Faraji2017,\n    title = {{H}igh accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride},\n    author = {Faraji, Somayeh and Ghasemi, S. Alireza and Rostami, Samare and Rasoulkhani, Robabe and Schaefer, Bastian and Goedecker, Stefan and Amsler, Maximilian},\n    Journal                  = {Physical Review B},\n    volume = {95},\n    issue = {10},\n    pages = {104105},\n    numpages = {11},\n    year   = {2017},\n\n    month  = mar,\n    publisher = {American Physical Society},\n    doi = {10.1103/PhysRevB.95.104105},\n    \n    File = {:Faraji2017.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Hydroxyl-Induced Partial Charge States of Single Porphyrins on Titania Rutile.\n  \n  \n  \n\n\n  \n  Pawlak, R.; Sadeghi, A.; Jöhr, R.; Hinaut, A.; Meier, T.; Kawai, S.; Zając, Ł.; Olszowski, P.; Godlewski, S.; Such, B.; Glatzel, T.; Goedecker, S.; Szymonski, M.;  and Meyer, E.\n\n\n  \n\n\n\n  The Journal of Physical Chemistry C, 121(6): 3607-3614. January 2017.\n  \n\n\n\n
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@article{Pawlak2017,\n  author = {Pawlak, Rémy and Sadeghi, Ali and Jöhr, Res and Hinaut, Antoine and Meier, Tobias and Kawai, Shigeki and Zając, Łukasz and Olszowski, Piotr and Godlewski, Szymon and Such, Bartosz and Glatzel, Thilo and Goedecker, Stefan and Szymonski, Marek and Meyer, Ernst},\n  title = {Hydroxyl-Induced Partial Charge States of Single Porphyrins on Titania Rutile},\n  journal = {The Journal of Physical Chemistry C},\n  volume = {121},\n  number = {6},\n  pages = {3607-3614},\n  year = {2017},\n  month = Jan,\n  doi = {10.1021/acs.jpcc.6b11873}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Accelerated materials design approaches based on structural classification: application to low enthalpy high pressure phases of $\\mbox{SH}_{3}$ and $\\mbox{SeH}_{3}$.\n  \n  \n  \n\n\n  \n  Flores-Livas, J. A; Sanna, A.;  and Goedecker, S.\n\n\n  \n\n\n\n  Novel Superconducting Materials, 3(1): 6–13. January 2017.\n  \n\n\n\n
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@article{Flores2017,\n  title={Accelerated materials design approaches based on structural classification: application to low enthalpy high pressure phases of $\\mbox{SH}_{3}$ and $\\mbox{SeH}_{3}$},\n  author={Flores-Livas, Jos{\\'e} A and Sanna, Antonio and Goedecker, Stefan},\n  journal={Novel Superconducting Materials},\n  volume={3},\n  number={1},\n  pages={6--13},\n  year={2017},\n  month = Jan,\n  doi = {10.1515/nsm-2017-0002},\n  File = {:Flores2017.pdf:PDF}\n}\n\n\n
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\n       \n      2016\n      \n        \n        (11)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Discovery of a Superconducting Cu–Bi Intermetallic Compound by High-Pressure Synthesis.\n  \n  \n  \n\n\n  \n  Clarke, S. M.; Walsh, J. P. S.; Amsler, M.; Malliakas, C. D.; Yu, T.; Goedecker, S.; Wang, Y.; Wolverton, C.;  and Freedman, D. E.\n\n\n  \n\n\n\n  Angewandte Chemie International Edition,1521-3773. September 2016.\n  \n\n\n\n
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@article {Clarke2016,\nauthor = {Clarke, Samantha M. and Walsh, James P. S. and Amsler, Maximilian and Malliakas, Christos D. and Yu, Tony and Goedecker, Stefan and Wang, Yanbin and Wolverton, Chris and Freedman, Danna E.},\ntitle = {Discovery of a Superconducting Cu–Bi Intermetallic Compound by High-Pressure Synthesis},\njournal = {Angewandte Chemie International Edition},\npages = {1521-3773},\ndoi = {10.1002/anie.201605902},\nyear = {2016},\nmonth = sep\n}\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Organometallic Bonding in an Ullmann-Type On-Surface Chemical Reaction Studied by High-Resolution Atomic Force Microscopy.\n  \n  \n  \n\n\n  \n  Kawai, S.; Sadeghi, A.; Okamoto, T.; Mitsui, C.; Pawlak, R.; Meier, T.; Takeya, J.; Goedecker, S.;  and Meyer, E.\n\n\n  \n\n\n\n  Small,1613-6829. August 2016.\n  \n\n\n\n
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@article {Kawai2016,\nauthor = {Kawai, Shigeki and Sadeghi, Ali and Okamoto, Toshihiro and Mitsui, Chikahiko and Pawlak, Rémy and Meier, Tobias and Takeya, Jun and Goedecker, Stefan and Meyer, Ernst},\ntitle = {Organometallic Bonding in an Ullmann-Type On-Surface Chemical Reaction Studied by High-Resolution Atomic Force Microscopy},\njournal = {Small},\npages = {1613-6829},\ndoi = {10.1002/smll.201601216},\nyear = {2016},\nmonth = aug\n}\n\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Computationally Efficient Characterization of Potential Energy Surfaces Based on Fingerprint Distances.\n  \n  \n  \n\n\n  \n  Schaefer, B.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of Chemical Physics, 145(3): 034101. july 2016.\n  \n\n\n\n
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@article{Schaefer2016,\n    title   = {{C}omputationally {E}fficient {C}haracterization of {P}otential {E}nergy {S}urfaces {B}ased on {F}ingerprint {D}istances},\n    author  = {Schaefer, Bastian and Goedecker, Stefan},\n    year    = {2016},\n\n    month   = july,\n\n    year = "2016",\n    volume = "145",\n    number = "3",\n    pages = 034101,\n\n    journal = "The Journal of Chemical Physics",\n\n    doi = "10.1063/1.4956461",\n    Arxivid = {arXiv:1605.07536}\n}  \n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Ultralow Thermal Conductivity in Full Heusler Semiconductors.\n  \n  \n  \n\n\n  \n  He, J.; Amsler, M.; Xia, Y.; Naghavi, S. S.; Hegde, V. I.; Hao, S.; Goedecker, S.; Ozoliņš, V.;  and Wolverton, C.\n\n\n  \n\n\n\n  Physical Review Letters, 117: 046602. Jul 2016.\n  \n\n\n\n
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@article{He2016,\n  title = {Ultralow Thermal Conductivity in Full Heusler Semiconductors},\n  author = {He, Jiangang and Amsler, Maximilian and Xia, Yi and Naghavi, S. Shahab and Hegde, Vinay I. and Hao, Shiqiang and Goedecker, Stefan and Ozoliņ\\v{s}, Vidvuds and Wolverton, Chris},\n  journal = {Physical Review Letters},\n  volume = {117},\n  issue = {4},\n  pages = {046602},\n  numpages = {6},\n  year = {2016},\n  month = {Jul},\n  doi = {10.1103/PhysRevLett.117.046602},\n  Arxivid = {arXiv:1604.03827}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  \n    ZnSb Polymorphs with Improved Thermoelectric Properties.\n  \n  \n  \n  \n\n\n  \n  Amsler, M.; Goedecker, S.; Zeier, W. G.; Snyder, G J.; Wolverton, C.;  and Chaput, L.\n\n\n  \n\n\n\n  Chemistry of Materials. March 2016.\n  \n\n\n\n
\n\n\n\n  \n  \n    \"ZnSbPaper\n   \n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{Amsler2016,\nauthor = {Maximilian Amsler  and Stefan Goedecker  and Wolfgang G. Zeier  and G Jeffrey Snyder  and Chris Wolverton  and Laurent Chaput },\ntitle = {ZnSb Polymorphs with Improved Thermoelectric Properties},\njournal = {Chemistry of Materials},\n%%volume = {0},\n%%number = {ja},\n%%pages = {null},\nyear = {2016},\n        Month                    = mar,\ndoi = {10.1021/acs.chemmater.5b03856},\nURL = {http://dx.doi.org/10.1021/acs.chemmater.5b03856},\n  File = {:Amsler2016.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  \n    Reproducibility in density functional theory calculations of solids.\n  \n  \n  \n  \n\n\n  \n  Lejaeghere, Kurt; Bihlmayer, G.; Björkman, T.; Blaha, P.; Blügel, S.; Blum, V.; Caliste, D.; Castelli, I. E.; Clark, S. J.; Dal Corso, A.; de Gironcoli, S.; Deutsch, T.; Dewhurst, J. K.; Di Marco, I.; Draxl, C.; Dulak, M.; Eriksson, O.; Flores-Livas, J. A.; Garrity, K. F.; Genovese, L.; Giannozzi, P.; Giantomassi, M.; Goedecker, S.; Gonze, X.; Gr ̊anäs, O.; Gross, E. K. U.; Gulans, A.; Gygi, F.; Hamann, D. R.; Hasnip, P. J.; Holzwarth, N. A. W.; Iucsan, D.; Jochym, D. B.; Jollet, F.; Jones, D.; Kresse, G.; Koepernik, K.; Kü ̧cükbenli, E.; Kvashnin, Y. O.; Locht, I. L. M.; Lubeck, S.; Marsman, M.; Marzari, N.; Nitzsche, U.; Nordström, L.; Ozaki, T.; Paulatto, L.; Pickard, C. J.; Poelmans, W.; Probert, M. I. J.; Refson, K.; Richter, M.; Rignanese, G.; Saha, S.; Scheffler, M.; Schlipf, M.; Schwarz, K.; Sharma, S.; Tavazza, F.; Thunström, P.; Tkatchenko, A.; Torrent, M.; Vanderbilt, D.; van Setten, M. J.; Van Speybroeck, V.; Wills, J. M.; Yates, J. R.; Zhang, G.;  and Cottenier, S.\n\n\n  \n\n\n\n  Science, 351(6280): aad3000. March 2016.\n  \n\n\n\n
\n\n\n\n  \n  \n    \"ReproducibilityPaper\n   \n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article {Lejaeghe2016,\n\tauthor = {{Lejaeghere, Kurt and Bihlmayer, Gustav and Bj{\\"o}rkman, Torbj{\\"o}rn and Blaha, Peter and Bl{\\"u}gel, Stefan and Blum, Volker and Caliste, Damien and Castelli, Ivano E. and Clark, Stewart J. and Dal Corso, Andrea and de Gironcoli, Stefano and Deutsch, Thierry and Dewhurst, John Kay and Di Marco, Igor and Draxl, Claudia and Dulak, Marcin and Eriksson, Olle and Flores-Livas, Jos{\\'e} A. and Garrity, Kevin F. and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Goedecker, Stefan and Gonze, Xavier and Gr{\\r a}n{\\"a}s, Oscar and Gross, E. K. U. and Gulans, Andris and Gygi, Fran{\\c c}ois and Hamann, D. R. and Hasnip, Phil J. and Holzwarth, N. A. W. and Iucsan, Diana and Jochym, Dominik B. and Jollet, Fran{\\c c}ois and Jones, Daniel and Kresse, Georg and Koepernik, Klaus and K{\\"u}{\\c c}{\\"u}kbenli, Emine and Kvashnin, Yaroslav O. and Locht, Inka L. M. and Lubeck, Sven and Marsman, Martijn and Marzari, Nicola and Nitzsche, Ulrike and Nordstr{\\"o}m, Lars and Ozaki, Taisuke and Paulatto, Lorenzo and Pickard, Chris J. and Poelmans, Ward and Probert, Matt I. J. and Refson, Keith and Richter, Manuel and Rignanese, Gian-Marco and Saha, Santanu and Scheffler, Matthias and Schlipf, Martin and Schwarz, Karlheinz and Sharma, Sangeeta and Tavazza, Francesca and Thunstr{\\"o}m, Patrik and Tkatchenko, Alexandre and Torrent, Marc and Vanderbilt, David and van Setten, Michiel J. and Van Speybroeck, Veronique and Wills, John M. and Yates, Jonathan R. and Zhang, Guo-Xu and Cottenier, Stefaan}},\n\ttitle = {Reproducibility in density functional theory calculations of solids},\n\tvolume = {351},\n\tnumber = {6280},\n\tyear = {2016},\n        pages= {aad3000},\n        Month                    = mar,\n\tdoi = {10.1126/science.aad3000},\n\tpublisher = {American Association for the Advancement of Science},\n\tjournal = {Science},\n        URL = {http://science.sciencemag.org/content/351/6280/aad3000.full.pdf}\n}\n\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures.\n  \n  \n  \n\n\n  \n  Genovese, L.; Videau, B.; Caliste, D.; Méhaut, J.; Goedecker, S.;  and Deutsch, T.\n\n\n  \n\n\n\n  In Walker, R., editor(s), Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics. Wiley-Blackwell, February 2016.\n  \n\n\n\n
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@incollection{genovese2016,\n  TITLE = {{Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures}},\n  AUTHOR = {Genovese, Luigi and Videau, Brice and Caliste, Damien and M{\\'e}haut, Jean-Fran{\\c c}ois and Goedecker, Stefan and Deutsch, Thierry},\n  BOOKTITLE = {{Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics}},\n  EDITOR = {Ross Walker},\n  PUBLISHER = {{Wiley-Blackwell}},\n  YEAR = {2016},\n  MONTH = Feb,\n  doi = {10.1002/9781118670712}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure.\n  \n  \n  \n\n\n  \n  Flores-Livas, J. A.; Amsler, M.; Heil, C.; Sanna, A.; Boeri, L.; Profeta, G.; Wolverton, C.; Goedecker, S.;  and Gross, E. K. U.\n\n\n  \n\n\n\n  Physical Review B, 93: 020508. Jan 2016.\n  \n\n\n\n
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@article{Flores2016,\n  title = {Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure},\n  author = {Flores-Livas, Jos\\'e A. and Amsler, Maximilian and Heil, Christoph and Sanna, Antonio and Boeri, Lilia and Profeta, Gianni and Wolverton, Chris and Goedecker, Stefan and Gross, E. K. U.},\n  journal = {Physical Review B},\n  volume = {93},\n  issue = {2},\n  pages = {020508},\n  numpages = {6},\n  year = {2016},\n  month = {Jan},\n  publisher = {American Physical Society},\n  doi = {10.1103/PhysRevB.93.020508},\n  File = {:Flores2016.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  A fingerprint based metric for measuring similarities of crystalline structures.\n  \n  \n  \n\n\n  \n  Zhu, L.; Amsler, M.; Fuhrer, T.; Schaefer, B.; Faraji, S.; Rostami, S.; Ghasemi, S. A.; Sadeghi, A.; Grauzinyte, M.; Wolverton, C.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of Chemical Physics, 144(3): 034203. January 2016.\n  \n\n\n\n
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@article{Zhu2016,\n   author = "Zhu, Li and Amsler, Maximilian and Fuhrer, Tobias and Schaefer, Bastian and Faraji, Somayeh and Rostami, Samare and Ghasemi, S. Alireza and Sadeghi, Ali and Grauzinyte, Migle and Wolverton, Chris and Goedecker, Stefan",\n   title = "A fingerprint based metric for measuring similarities of crystalline structures",\n   journal = "The Journal of Chemical Physics",\n   year = "2016",\n   month = jan,\n   volume = "144",\n   number = "3", \n   pages = 034203,\n   doi = "10.1063/1.4940026",\n   File = {:Zhu2016.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments.\n  \n  \n  \n\n\n  \n  Fisicaro, G.; Genovese, L.; Andreussi, O.; Marzari, N.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of Chemical Physics, 144(1): 014103. January 2016.\n  \n\n\n\n
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@article{Fisicaro2016,\n   author = "Fisicaro, G. and Genovese, L. and Andreussi, O. and Marzari, N. and Goedecker, S.",\n   title = "A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments",\n   journal = "The Journal of Chemical Physics",\n   year = "2016",\n   month = jan,\n   volume = "144",\n   number = "1",\n   pages = 014103,\n   doi = "10.1063/1.4939125",\n   File = {:Fisicaro2016.pdf:PDF}\n}\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Novel crystal structures for lithium-silicon alloy predicted by minima hopping method .\n  \n  \n  \n\n\n  \n  Valencia-Jaime, I.; Sarmiento-Pérez, R.; Botti, S.; Marques, M. A.; Amsler, M.; Goedecker, S.;  and Romero, A. H.\n\n\n  \n\n\n\n  Journal of Alloys and Compounds, 655: 147. jan 2016.\n  \n\n\n\n
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@article{ValenciaJaime2016,\ntitle = "Novel crystal structures for lithium-silicon alloy predicted by minima hopping method ",\nauthor = "Irais Valencia-Jaime and Rafael Sarmiento-P{\\'e}rez and Silvana Botti and Miguel A.L. Marques and M. Amsler and S. Goedecker and Aldo H. Romero",\njournal = "Journal of Alloys and Compounds",\nvolume = "655",\npages = "147",\nyear = "2016",\nmonth = "jan",\nissn = "0925-8388",\ndoi = "10.1016/j.jallcom.2015.09.101",\n}\n\n\n
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\n       \n      2015\n      \n        \n        (9)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network.\n  \n  \n  \n\n\n  \n  Ghasemi, S. A.; Hofstetter, A.; Saha, S.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review B, 92: 045131. Jul 2015.\n  \n\n\n\n
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@article{Ghasemi2015,\ntitle = {Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network},\nauthor = {Ghasemi, S. Alireza and Hofstetter, Albert and Saha, Santanu and Goedecker, Stefan},\njournal = {Physical Review B},\nvolume = {92},\nissue = {4},\npages = {045131},\nyear = {2015},\nmonth = {Jul},\npublisher = {American Physical Society},\ndoi = {10.1103/PhysRevB.92.045131},\nFile = {:machlearn_alireza.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Low-density silicon allotropes for photovoltaic applications.\n  \n  \n  \n\n\n  \n  Amsler, M.; Botti, S.; Marques, M. A. L.; Lenosky, T. J.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review B, 92: 014101. Jul 2015.\n  \n\n\n\n
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@article{Amsler2015,\n  title = {Low-density silicon allotropes for photovoltaic applications},\n  author = {Amsler, Maximilian and Botti, Silvana and Marques, Miguel A. L. and Lenosky, Thomas J. and Goedecker, Stefan},\n  journal = {Physical Review B},\n  volume = {92},\n  issue = {1},\n  pages = {014101},\n  numpages = {9},\n  year = {2015},\n  month = {Jul},\n  publisher = {American Physical Society},\n  doi = {10.1103/PhysRevB.92.014101},\n  File = {:Amsler2015.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile $Ti\\mbox{O}_{2}$ (110).\n  \n  \n  \n\n\n  \n  Jöhr, R.; Hinaut, A.; Pawlak, R.; Sadeghi, A.; Saha, S.; Goedecker, S.; Such, B.; Szymonski, M.; Meyer, E.;  and Glatzel, T.\n\n\n  \n\n\n\n  The Journal of Chemical Physics, 143(9): 094202. Sep 2015.\n  \n\n\n\n
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@article{Joehr2015,\nauthor = "J{\\"o}hr, Res and Hinaut, Antoine and Pawlak, Remy and Sadeghi, Ali and Saha, Santanu and Goedecker, Stefan and Such, Bartosz and Szymonski, Marek and Meyer, Ernst and Glatzel, Thilo",\ntitle = "{{C}haracterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile $Ti\\mbox{O}_{2}$ (110)}",\njournal = "The Journal of Chemical Physics",\nyear = "2015",\nmonth = "Sep",\nvolume = "143",\nnumber = "9", \npages = 094202,\ndoi = "10.1063/1.4929608",\nFile ={:Joehr2015.pdf:PDF} \n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Chain-like structure elements in $\\mbox{Ni}_{40}\\mbox{Ta}_{60}$ metallic glasses observed by scanning tunneling microscopy.\n  \n  \n  \n\n\n  \n  Pawlak, R.; Marot, L.; Sadeghi, A.; Kawai, S.; Glatzel, T.; Reimann, P.; Goedecker, S.; Güntherodt, H.;  and Meyer, E.\n\n\n  \n\n\n\n  Scientific Reports, 5: 13143. aug 2015.\n  \n\n\n\n
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@article{pawlak2015,\n  title={{C}hain-like structure elements in $\\mbox{Ni}_{40}\\mbox{Ta}_{60}$ metallic glasses observed by scanning tunneling microscopy},\n  author={Pawlak, R{\\'e}my and Marot, Laurent and Sadeghi, Ali and Kawai, Shigeki and Glatzel, Thilo and Reimann, Peter and Goedecker, Stefan and G{\\"u}ntherodt, Hans-Joachim and Meyer, Ernst},\n  journal={Scientific Reports},\n  volume={5},\n  pages = {13143},\n  year={2015},\n  month = {aug},\n  doi = "10.1038/srep13143",\n  File = {:pawlak2015.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Novel phases of lithium-aluminum binaries from first-principles structural search.\n  \n  \n  \n\n\n  \n  Sarmiento-Pérez, R.; Cerqueira, T. F. T.; Valencia-Jaime, I.; Amsler, M.; Goedecker, S.; Romero, A. H.; Botti, S.;  and Marques, M. A. L.\n\n\n  \n\n\n\n  The Journal of Chemical Physics, 142(2): 024710. january 2015.\n  \n\n\n\n
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@article{SarmientoPerez2015,\n   author = "Sarmiento-P{\\'e}rez, Rafael and Cerqueira, Tiago F. T. and Valencia-Jaime, Irais and Amsler, Maximilian and Goedecker, Stefan and Romero, Aldo H. and Botti, Silvana and Marques, Miguel A. L.",\n   title = "Novel phases of lithium-aluminum binaries from first-principles structural search",\n   journal = "The Journal of Chemical Physics",\n   year = "2015",\n   month = {january},\n   volume = "142",\n   number = "2", \n   pages = "024710",\n   doi = "10.1063/1.4905141",\n   File = {:SarmientoPerez2015.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Extended Halogen Bonding between Fully Fluorinated Aromatic Molecules.\n  \n  \n  \n\n\n  \n  Kawai, S.; Sadeghi, A.; Xu, F.; Peng, L.; Orita, A.; Otera, J.; Goedecker, S.;  and Meyer, E.\n\n\n  \n\n\n\n  ACS Nano, 9(3): 2574. february 2015.\n  \n\n\n\n
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@article{Shigeki2015,\nauthor = {Kawai, Shigeki and Sadeghi, Ali and Xu, Feng and Peng, Lifen and Orita, Akihiro and Otera, Junzo and Goedecker, Stefan and Meyer, Ernst},\ntitle = {Extended Halogen Bonding between Fully Fluorinated Aromatic Molecules},\njournal = {ACS Nano},\nvolume = {9},\nnumber = {3},\npages = {2574},\nyear = {2015},\nmonth = {february},\ndoi = {10.1021/nn505876n}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction.\n  \n  \n  \n\n\n  \n  Cerqueira, T. F. T.; Lin, S.; Amsler, M.; Goedecker, S.; Botti, S.;  and Marques, M. A. L.\n\n\n  \n\n\n\n  Chemistry of Materials, 27(13): 4562. may 2015.\n  \n\n\n\n
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@article{Cerqueira2015,\nauthor = {Cerqueira, Tiago F. T. and Lin, Sun and Amsler, Maximilian and Goedecker, Stefan and Botti, Silvana and Marques, Miguel A. L.},\ntitle = {Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction},\njournal = {Chemistry of Materials},\nvolume = {27},\nnumber = {13},\npages = {4562},\nyear = {2015},\nmonth = {may},\ndoi = {10.1021/acs.chemmater.5b00716},\n    Arxivid = {arXiv:1503.07327v1}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Accurate and efficient linear scaling DFT calculations with universal applicability.\n  \n  \n  \n\n\n  \n  Mohr, S.; Ratcliff, L. E.; Genovese, L.; Caliste, D.; Boulanger, P.; Goedecker, S.;  and Deutsch, T.\n\n\n  \n\n\n\n  Physical Chemistry Chemical Physics,31360. april 2015.\n  \n\n\n\n
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@article{Mohr2015,\nauthor ="Mohr, Stephan and Ratcliff, Laura E. and Genovese, Luigi and Caliste, Damien and Boulanger, Paul and Goedecker, Stefan and Deutsch, Thierry",\ntitle  ="Accurate and efficient linear scaling DFT calculations with universal applicability",\njournal  ="Physical Chemistry Chemical Physics",\nyear  ="2015",\nmonth = {april},\npages  ="31360",\npublisher  ="The Royal Society of Chemistry",\ndoi  ="10.1039/C5CP00437C",\nFile = {:Mohr2015.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Stabilized Quasi-Newton Optimization of Noisy Potential Energy Surfaces.\n  \n  \n  \n\n\n  \n  Schaefer, B.; Ghasemi, S. A.; Roy, S.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of Chemical Physics, 142(3): 034112. January 2015.\n  \n\n\n\n
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@article{Schaefer2015,                                                 \n    title   = {{S}tabilized {Q}uasi-{N}ewton {O}ptimization of {N}oisy {P}otential {E}nergy {S}urfaces},\n    author  = {Schaefer, Bastian and Ghasemi, S. Alireza and Roy, Shantanu and Goedecker, Stefan},\n    year    = {2015},                                                  \n                                                                       \n    month   = jan,                                                     \n                                                                       \n    Journal  = {The Journal of Chemical Physics},                                       \n    volume = {142},                                                    \n    number = {3},                                                      \n    pages   = {034112},                                                \n                                                                       \n    Arxivid = {arXiv:1412.0935},                                       \n    doi = {10.1063/1.4905665},                                         \n    File    = {:Schaefer2015.pdf:PDF}                                  \n}\n\n
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\n       \n      2014\n      \n        \n        (9)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Energetic and vibrational analysis of hydrogenated silicon $m$ vacancies above saturation.\n  \n  \n  \n\n\n  \n  Ghasemi, S. A.; Lenosky, T. J.; Amsler, M.; Sadeghi, A.; Genovese, L.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review B, 90: 054117. aug 2014.\n  \n\n\n\n
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@article{Alireza_tom2014,\n   title                    = {{E}nergetic and vibrational analysis of hydrogenated silicon $m$ vacancies above saturation},\n   author = {Ghasemi, S. Alireza and Lenosky, Thomas J. and Amsler, Maximilian and Sadeghi, Ali and Genovese, Luigi and Goedecker, Stefan},\n   year = {2014},\n\n   month = {aug},\n\n   journal = {Physical Review B},\n   volume = {90},\n   issue = {5},\n   pages = {054117},\n   numpages = {11},\n   publisher = {American Physical Society},\n\n   doi = {10.1103/PhysRevB.90.054117},\n   File = {:Alireza_tom2014.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  \n    Isomerism and Structural Fluxionality in the $\\mbox{Au}_{26}$ and $\\mbox{Au}_{26}^{-}$ Nanoclusters.\n  \n  \n  \n  \n\n\n  \n  Schaefer, B.; Pal, R.; Khetrapal, N. S.; Amsler, M.; Sadeghi, A.; Blum, V.; Zeng, X. C.; Goedecker, S.;  and Wang, L.\n\n\n  \n\n\n\n  ACS Nano, 8(7): 7413–7422. june 2014.\n  \n\n\n\n
\n\n\n\n  \n  \n    \"IsomerismPaper\n   \n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{Schaefer2014a,                                                \n   title                    = {{I}somerism and {S}tructural {F}luxionality in the $\\mbox{Au}_{26}$ and $\\mbox{Au}_{26}^{-}$ {N}anoclusters},\n   author                   = {{S}chaefer, {B}astian and {P}al, {R}hitankar and {K}hetrapal, {N}avneet {S}. and {A}msler, {M}aximilian and {S}adeghi, {A}li and {B}lum, {V}olker and {Z}eng, {X}iao {C}heng and {G}oedecker, {S}tefan and {W}ang, {L}ai-{S}heng},\n   year                     = {2014},                                  \n                                                                       \n   month                    = june,                                    \n                                                                       \n   Journal                  = {ACS Nano},                              \n   volume                   = {8},                                     \n   number                   = {7},                                     \n   pages                    = {7413--7422},                            \n   url                      = {http://pubs.acs.org/articlesonrequest/AOR-zYY8Sx4g6mAdAm7ZcExw},\n   doi                      = {10.1021/nn502641q},                     \n} \n\n
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\n  \n\n  \n  \n  \n  \n  \n  Comment on 'Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach'.\n  \n  \n  \n\n\n  \n  Amsler, M.; Flores-Livas, J. A; Botti, S.; Marques, M. A.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review Letters, 112(19): 199801. May 2014.\n  \n\n\n\n
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@article{amsler2014comment,\ntitle={Comment on 'Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach'},\nauthor={Amsler, Maximilian and Flores-Livas, Jos{\\'e} A and Botti, Silvana and Marques, Miguel AL and Goedecker, Stefan},\njournal={Physical Review Letters},\nvolume={112},\nnumber={19},\npages={199801},\nyear={2014},\nmonth={May},\ndoi = "10.1103/PhysRevLett.112.199801",\nfile = {:Comment_amsler2014.pdf:PDF},\npublisher={APS}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  \n    Daubechies wavelets for linear scaling density functional theory.\n  \n  \n  \n  \n\n\n  \n  Mohr, S.; Ratcliff, L. E.; Boulanger, P.; Genovese, L.; Caliste, D.; Deutsch, T.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of Chemical Physics, 140(20): 204110. May 2014.\n  \n\n\n\n
\n\n\n\n  \n  \n    \"DaubechiesPaper\n   \n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{Mohr2014a,\nauthor = "Mohr, Stephan and Ratcliff, Laura E. and Boulanger, Paul and Genovese, Luigi and Caliste, Damien and Deutsch, Thierry and Goedecker, Stefan",\ntitle = "Daubechies wavelets for linear scaling density functional theory",\njournal = "The Journal of Chemical Physics",\nyear = "2014",\nmonth = "May",\nvolume = "140",\nnumber = "20", \npages = 204110,\nurl = "http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4871876",\ndoi = "10.1063/1.4871876",\nfile = {:Mohr2014a.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  \n    Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways.\n  \n  \n  \n  \n\n\n  \n  Schaefer, B.; Mohr, S.; Amsler, M.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of Chemical Physics, 140(21): 214102. june 2014.\n  \n\n\n\n
\n\n\n\n  \n  \n    \"MinimaPaper\n   \n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@article{Schaefer2014,\n   title                    = "Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways",\n   author                   = "Schaefer, Bastian and Mohr, Stephan and Amsler, Maximilian and Goedecker, Stefan",\n   year                     = "2014",\n\n   month                    = june,\n\n   Journal                  = {The Journal of Chemical Physics},\n   volume                   = "140",\n   number                   = "21",\n   pages                    = "214102",\n   url                      = "http://scitation.aip.org/content/aip/journal/jcp/140/21/10.1063/1.4878944",\n   doi                      = "10.1063/1.4878944",\n   File                     = {:Schaefer2014.pdf:PDF}\n}\n\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape.\n  \n  \n  \n\n\n  \n  De, S.; Schaefer, B.; Sadeghi, A.; Sicher, M.; Kanhere, D. G.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review Letters, 112(8): 083401. February 2014.\n  \n\n\n\n
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@Article{De2014,\n  Title                    = {{R}elation between the {D}ynamics of {G}lassy {C}lusters and {C}haracteristic {F}eatures of their {E}nergy {L}andscape},\n  Author                   = {{D}e, {S}andip and {S}chaefer, {B}astian and {S}adeghi, {A}li and {S}icher, {M}ichael and {K}anhere, {D}. {G}. and {G}oedecker, {S}tefan},\n  Journal                  = {Physical Review Letters},\n  Year                     = {2014},\n\n  Month                    = feb,\n  Number                   = {8},\n  Pages                    = {083401},\n  Volume                   = {112},\n\n  Doi                      = {10.1103/PhysRevLett.112.083401},\n  File                     = {Published version:De2014.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Quantifying the atomic-level mechanics of single long physisorbed molecular chains.\n  \n  \n  \n\n\n  \n  Kawai, S.; Koch, M.; Gnecco, E.; Sadeghi, A.; Pawlak, R.; Glatzel, T.; Schwarz, J.; Goedecker, S.; Hecht, S.; Baratoff, A.; Grill, L.;  and Meyer, E.\n\n\n  \n\n\n\n  Proceedings of the National Academy of Sciences of the United States of America, 111(11): 3968–3972. March 2014.\n  \n\n\n\n
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@Article{Kawai2014,\n  Title                    = {{Q}uantifying the atomic-level mechanics of single long physisorbed molecular chains},\n  Author                   = {{K}awai, {S}higeki and {K}och, {M}atthias and {G}necco, {E}nrico and {S}adeghi, {A}li and {P}awlak, {R}emy and {G}latzel, {T}hilo and {S}chwarz, {J}utta and {G}oedecker, {S}tefan and {H}echt, {S}tefan and {B}aratoff, {A}lexis and {G}rill, {L}eonhard and {M}eyer, {E}rnst},\n  Journal                  = {Proceedings of the National Academy of Sciences of the United States of America},\n  Year                     = {2014},\n\n  Month                    = mar,\n  Number                   = {11},\n  Pages                    = {3968--3972},\n  Volume                   = {111},\n\n  Doi                      = {10.1073/pnas.1319938111},\n  File                     = {:Kawai2014.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Boron aggregation in the ground states of boron-carbon fullerenes.\n  \n  \n  \n\n\n  \n  Mohr, S.; Pochet, P.; Amsler, M.; Schaefer, B.; Sadeghi, A.; Genovese, L.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review B, 89(4): 041404. January 2014.\n  \n\n\n\n
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@Article{Mohr2014,\n  Title                    = {{B}oron aggregation in the ground states of boron-carbon fullerenes},\n  Author                   = {{M}ohr, {S}tephan and {P}ochet, {P}ascal and {A}msler, {M}aximilian and {S}chaefer, {B}astian and {S}adeghi, {A}li and {G}enovese, {L}uigi and {G}oedecker, {S}tefan},\n  Journal                  = {Physical Review B},\n  Year                     = {2014},\n\n  Month                    = jan,\n  Number                   = {4},\n  Pages                    = {041404},\n  Volume                   = {89},\n\n  Doi                      = {10.1103/PhysRevB.89.041404},\n  File                     = {Published version:Mohr2014.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  First-principles predicted low-energy structures of $\\mbox{NaSc}(\\mbox{BH}_{4})_{4}$.\n  \n  \n  \n\n\n  \n  Tran, H. D.; Amsler, M.; Botti, S.; Marques, M. A. L.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of Chemical Physics, 140(12): 124708–124708. March 2014.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Tran2014,\n  Title                    = {{F}irst-principles predicted low-energy structures of $\\mbox{NaSc}(\\mbox{BH}_{4})_{4}$.},\n  Author                   = {{T}ran, {H}uan {D}oan and {A}msler, {M}aximilian and {B}otti, {S}ilvana and {M}arques, {M}iguel {A}. {L}. and {G}oedecker, {S}tefan},\n  Journal                  = {The Journal of Chemical Physics},\n  Year                     = {2014},\n\n  Month                    = mar,\n  Number                   = {12},\n  Pages                    = {124708--124708},\n  Volume                   = {140},\n\n  Doi                      = {10.1063/1.4869194},\n  File                     = {Published version:Tran2014.pdf:PDF}\n}\n\n
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\n       \n      2013\n      \n        \n        (13)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Conducting Boron Sheets Formed by the Reconstruction of the $α$-Boron (111) Surface.\n  \n  \n  \n\n\n  \n  Amsler, M.; Botti, S.; Marques, M. A. L.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review Letters, 111(13): 136101. September 2013.\n  \n\n\n\n
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@Article{Amsler2013,\n  Title                    = {{C}onducting {B}oron {S}heets {F}ormed by the {R}econstruction of the $\\alpha$-{B}oron (111) {S}urface},\n  Author                   = {{A}msler, {M}aximilian and {B}otti, {S}ilvana and {M}arques, {M}iguel {A}. {L}. and {G}oedecker, {S}tefan},\n  Journal                  = {Physical Review Letters},\n  Year                     = {2013},\n\n  Month                    = sep,\n  Number                   = {13},\n  Pages                    = {136101},\n  Volume                   = {111},\n\n  Doi                      = {10.1103/PhysRevLett.111.136101},\n  File                     = {Published version:Amsler2013.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Prediction of a novel monoclinic carbon allotrope.\n  \n  \n  \n\n\n  \n  Amsler, M.; Flores-Livas, J. A.; Marques, M. A. L.; Botti, S.;  and Goedecker, S.\n\n\n  \n\n\n\n  European Physical Journal B, 86(9): 383. September 2013.\n  \n\n\n\n
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@Article{Amsler2013a,\n  Title                    = {{P}rediction of a novel monoclinic carbon allotrope},\n  Author                   = {{A}msler, {M}aximilian and {F}lores-{L}ivas, {J}ose {A}. and {M}arques, {M}iguel {A}. {L}. and {B}otti, {S}ilvana and {G}oedecker, {S}tefan},\n  Journal                  = {European Physical Journal B},\n  Year                     = {2013},\n\n  Month                    = sep,\n  Number                   = {9},\n  Pages                    = {383},\n  Volume                   = {86},\n\n  Arxivid                  = {1202.6030},\n  Doi                      = {10.1140/epjb/e2013-40639-4}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Carbon structures and defect planes in diamond at high pressure.\n  \n  \n  \n\n\n  \n  Botti, S.; Amsler, M.; Flores-Livas, J. A.; Ceria, P.; Goedecker, S.;  and Marques, M. A. L.\n\n\n  \n\n\n\n  Physical Review B, 88(1): 014102. July 2013.\n  \n\n\n\n
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@Article{Botti2013,\n  Title                    = {{C}arbon structures and defect planes in diamond at high pressure},\n  Author                   = {{B}otti, {S}ilvana and {A}msler, {M}aximilian and {F}lores-{L}ivas, {J}ose {A}. and {C}eria, {P}aul and {G}oedecker, {S}tefan and {M}arques, {M}iguel {A}. {L}.},\n  Journal                  = {Physical Review B},\n  Year                     = {2013},\n\n  Month                    = jul,\n  Number                   = {1},\n  Pages                    = {014102},\n  Volume                   = {88},\n\n  Doi                      = {10.1103/PhysRevB.88.014102},\n  File                     = {Published version:Botti2013.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  The crystal structure of p-type transparent conductive oxide $\\mbox{CuBO}_{2}$.\n  \n  \n  \n\n\n  \n  Cerqueira, T. F. T.; Sarmiento-Perez, R.; Trani, F.; Amsler, M.; Goedecker, S.; Marques, M. A. L.;  and Botti, S.\n\n\n  \n\n\n\n  Mrs Communications, 3(3): 157–160. September 2013.\n  \n\n\n\n
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@Article{Cerqueira2013,\n  Title                    = {{T}he crystal structure of p-type transparent conductive oxide $\\mbox{CuBO}_{2}$},\n  Author                   = {{C}erqueira, {T}iago {F}. {T}. and {S}armiento-{P}erez, {R}afael and {T}rani, {F}abio and {A}msler, {M}aximilian and {G}oedecker, {S}tefan and {M}arques, {M}iguel {A}. {L}. and {B}otti, {S}ilvana},\n  Journal                  = {Mrs Communications},\n  Year                     = {2013},\n\n  Month                    = sep,\n  Number                   = {3},\n  Pages                    = {157--160},\n  Volume                   = {3},\n\n  Doi                      = {10.1557/mrc.2013.21},\n  File                     = {Published version:Cerqueira2013.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  A customized 3D GPU Poisson solver for free boundary conditions.\n  \n  \n  \n\n\n  \n  Dugan, N.; Genovese, L.;  and Goedecker, S.\n\n\n  \n\n\n\n  Computer Physics Communications, 184(8): 1815–1820. August 2013.\n  \n\n\n\n
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@Article{Dugan2013,\n  Title                    = {{A} customized 3{D} {GPU} {P}oisson solver for free boundary conditions},\n  Author                   = {{D}ugan, {N}azim and {G}enovese, {L}uigi and {G}oedecker, {S}tefan},\n  Journal                  = {Computer Physics Communications},\n  Year                     = {2013},\n\n  Month                    = aug,\n  Number                   = {8},\n  Pages                    = {1815--1820},\n  Volume                   = {184},\n\n  Doi                      = {10.1016/j.cpc.2013.02.024}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Low-Energy Polymeric Phases of Alanates.\n  \n  \n  \n\n\n  \n  Huan, T. D.; Amsler, M.; Marques, M. A. L.; Botti, S.; Willand, A.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review Letters, 110(13): 135502. March 2013.\n  \n\n\n\n
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@Article{Huan2013,\n  Title                    = {{L}ow-{E}nergy {P}olymeric {P}hases of {A}lanates},\n  Author                   = {{T}ran {D}oan {H}uan and {A}msler, {M}aximilian and {M}arques, {M}iguel {A}. {L}. and {B}otti, {S}ilvana and {W}illand, {A}lexander and {G}oedecker, {S}tefan},\n  Journal                  = {Physical Review Letters},\n  Year                     = {2013},\n\n  Month                    = mar,\n  Number                   = {13},\n  Pages                    = {135502},\n  Volume                   = {110},\n\n  Doi                      = {10.1103/PhysRevLett.110.135502},\n  File                     = {Published version:Huan2013.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures.\n  \n  \n  \n\n\n  \n  Huan, T. D.; Amsler, M.; Sabatini, R.; Tuoc, V. N.; Le, N. B.; Woods, L. M.; Marzari, N.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review B, 88(2): 024108. July 2013.\n  \n\n\n\n
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@Article{Huan2013a,\n  Title                    = {{T}hermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures},\n  Author                   = {{T}ran {D}oan {H}uan and {A}msler, {M}aximilian and {S}abatini, {R}iccardo and {V}u {N}goc {T}uoc and {N}am {B}a {L}e and {W}oods, {L}ilia {M}. and {M}arzari, {N}icola and {G}oedecker, {S}tefan},\n  Journal                  = {Physical Review B},\n  Year                     = {2013},\n\n  Month                    = jul,\n  Number                   = {2},\n  Pages                    = {024108},\n  Volume                   = {88},\n\n  Doi                      = {10.1103/PhysRevB.88.024108},\n  File                     = {Published version:Huan2013a.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations.\n  \n  \n  \n\n\n  \n  Kawai, S.; Sadeghi, A.; Feng, X.; Lifen, P.; Pawlak, R.; Glatzel, T.; Willand, A.; Orita, A.; Otera, J.; Goedecker, S.;  and Meyer, E.\n\n\n  \n\n\n\n  Acs Nano, 7(10): 9098–9105. October 2013.\n  \n\n\n\n
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@Article{Kawai2013,\n  Title                    = {{O}btaining {D}etailed {S}tructural {I}nformation about {S}upramolecular {S}ystems on {S}urfaces by {C}ombining {H}igh-{R}esolution {F}orce {M}icroscopy with ab {I}nitio {C}alculations},\n  Author                   = {{K}awai, {S}higeki and {S}adeghi, {A}li and {F}eng, {X}u and {L}ifen, {P}eng and {P}awlak, {R}emy and {G}latzel, {T}hilo and {W}illand, {A}lexander and {O}rita, {A}kihiro and {O}tera, {J}unzo and {G}oedecker, {S}tefan and {M}eyer, {E}rnst},\n  Journal                  = {Acs Nano},\n  Year                     = {2013},\n\n  Month                    = oct,\n  Number                   = {10},\n  Pages                    = {9098--9105},\n  Volume                   = {7},\n\n  Doi                      = {10.1021/nn403672m}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Electrostatic interactions with dielectric samples in scanning probe microscopies.\n  \n  \n  \n\n\n  \n  Sadeghi, A.; Baratoff, A.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review B, 88(3): 035436. July 2013.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Sadeghi2013,\n  Title                    = {{E}lectrostatic interactions with dielectric samples in scanning probe microscopies},\n  Author                   = {{S}adeghi, {A}li and {B}aratoff, {A}lexis and {G}oedecker, {S}tefan},\n  Journal                  = {Physical Review B},\n  Year                     = {2013},\n\n  Month                    = jul,\n  Number                   = {3},\n  Pages                    = {035436},\n  Volume                   = {88},\n\n  Doi                      = {10.1103/PhysRevB.88.035436},\n  File                     = {Published version:Sadeghi2013.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Metrics for measuring distances in configuration spaces.\n  \n  \n  \n\n\n  \n  Sadeghi, A.; Ghasemi, S. A.; Schaefer, B.; Mohr, S.; Lill, M. A.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of chemical physics, 139(18): 184118. November 2013.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Sadeghi2013a,\n  Title                    = {{M}etrics for measuring distances in configuration spaces},\n  Author                   = {{S}adeghi, {A}li and {G}hasemi, {S}. {A}lireza and {S}chaefer, {B}astian and {M}ohr, {S}tephan and {L}ill, {M}arkus {A}. and {G}oedecker, {S}tefan},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2013},\n\n  Month                    = nov,\n  Number                   = {18},\n  Pages                    = {184118},\n  Volume                   = {139},\n\n  Doi                      = {10.1063/1.4828704},\n  File                     = {Published version:Sadeghi2013a.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Sodium-gold binaries: novel structures for ionic compounds from an ab initio structural search.\n  \n  \n  \n\n\n  \n  Sarmiento-Perez, R.; Cerqueira, T. F. T.; Valencia-Jaime, I.; Amsler, M.; Goedecker, S.; Botti, S.; Marques, M. A. L.;  and Romero, A. H.\n\n\n  \n\n\n\n  New Journal of Physics, 15: 115007. November 2013.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Sarmiento-Perez2013,\n  Title                    = {{S}odium-gold binaries: novel structures for ionic compounds from an ab initio structural search},\n  Author                   = {{S}armiento-{P}erez, {R}afael and {C}erqueira, {T}iago {F}. {T}. and {V}alencia-{J}aime, {I}rais and {A}msler, {M}aximilian and {G}oedecker, {S}tefan and {B}otti, {S}ilvana and {M}arques, {M}iguel {A}. {L}. and {R}omero, {A}ldo {H}.},\n  Journal                  = {New Journal of Physics},\n  Year                     = {2013},\n\n  Month                    = nov,\n  Pages                    = {115007},\n  Volume                   = {15},\n\n  Doi                      = {10.1088/1367-2630/15/11/115007}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Comment on Topological Insulators in Ternary Compounds with a Honeycomb Lattice.\n  \n  \n  \n\n\n  \n  Vergniory, M. G.; Marques, M. A. L.; Botti, S.; Amsler, M.; Goedecker, S.; Chulkov, E. V.; Ernst, A.;  and Romero, A. H.\n\n\n  \n\n\n\n  Physical Review Letters, 110(12): 129701. March 2013.\n  \n\n\n\n
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@Article{Vergniory2013,\n  Title                    = {{C}omment on {T}opological {I}nsulators in {T}ernary {C}ompounds with a {H}oneycomb {L}attice},\n  Author                   = {{V}ergniory, {M}. {G}. and {M}arques, {M}. {A}. {L}. and {B}otti, {S}. and {A}msler, {M}. and {G}oedecker, {S}. and {C}hulkov, {E}. {V}. and {E}rnst, {A}. and {R}omero, {A}. {H}.},\n  Journal                  = {Physical Review Letters},\n  Year                     = {2013},\n\n  Month                    = mar,\n  Number                   = {12},\n  Pages                    = {129701},\n  Volume                   = {110},\n\n  Doi                      = {10.1103/PhysRevLett.110.129701},\n  File                     = {Published version:Vergniory2013.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations.\n  \n  \n  \n\n\n  \n  Willand, A.; Kvashnin, Y. O.; Genovese, L.; Vazquez-Mayagoitia, A.; Deb, A. K.; Sadeghi, A.; Deutsch, T.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of chemical physics, 138(10): 104109. March 2013.\n  \n\n\n\n
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@Article{Willand2013,\n  Title                    = {{N}orm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations},\n  Author                   = {{W}illand, {A}lex and {K}vashnin, {Y}aroslav {O}. and {G}enovese, {L}uigi and {V}azquez-{M}ayagoitia, {A}lvaro and {D}eb, {A}rpan {K}rishna and {S}adeghi, {A}li and {D}eutsch, {T}hierry and {G}oedecker, {S}tefan},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2013},\n\n  Month                    = mar,\n  Number                   = {10},\n  Pages                    = {104109},\n  Volume                   = {138},\n\n  Doi                      = {10.1063/1.4793260},\n  File                     = {Published version:Willand2013.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Crystal Structure of Cold Compressed Graphite.\n  \n  \n  \n\n\n  \n  Amsler, M.; Flores-Livas, J. A.; Lehtovaara, L.; Balima, F.; Ghasemi, S. A.; Machon, D.; Pailhes, S.; Willand, A.; Caliste, D.; Botti, S.; San Miguel, A.; Goedecker, S.;  and Marques, M. A. L.\n\n\n  \n\n\n\n  Physical Review Letters, 108(6): 065501. February 2012.\n  \n\n\n\n
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@Article{Amsler2012,\n  Title                    = {{C}rystal {S}tructure of {C}old {C}ompressed {G}raphite},\n  Author                   = {{A}msler, {M}aximilian and {F}lores-{L}ivas, {J}ose {A}. and {L}ehtovaara, {L}auri and {B}alima, {F}elix and {G}hasemi, {S}. {A}lireza and {M}achon, {D}enis and {P}ailhes, {S}tephane and {W}illand, {A}lexander and {C}aliste, {D}amien and {B}otti, {S}ilvana and {S}an {M}iguel, {A}lfonso and {G}oedecker, {S}tefan and {M}arques, {M}iguel {A}. {L}.},\n  Journal                  = {Physical Review Letters},\n  Year                     = {2012},\n\n  Month                    = feb,\n  Number                   = {6},\n  Pages                    = {065501},\n  Volume                   = {108},\n\n  Doi                      = {10.1103/PhysRevLett.108.065501},\n  File                     = {Published version:Amsler2012.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Novel Structural Motifs in Low Energy Phases of $\\mbox{LiAlH}_{4}$.\n  \n  \n  \n\n\n  \n  Amsler, M.; Flores-Livas, J. A.; Huan, T. D.; Botti, S.; Marques, M. A. L.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review Letters, 108(20): 205505. May 2012.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Amsler2012a,\n  Title                    = {{N}ovel {S}tructural {M}otifs in {L}ow {E}nergy {P}hases of $\\mbox{LiAlH}_{4}$},\n  Author                   = {{A}msler, {M}aximilian and {F}lores-{L}ivas, {J}ose {A}. and {T}ran {D}oan {H}uan and {B}otti, {S}ilvana and {M}arques, {M}iguel {A}. {L}. and {G}oedecker, {S}tefan},\n  Journal                  = {Physical Review Letters},\n  Year                     = {2012},\n\n  Month                    = may,\n  Number                   = {20},\n  Pages                    = {205505},\n  Volume                   = {108},\n\n  Doi                      = {10.1103/PhysRevLett.108.205505},\n  File                     = {Published version:Amsler2012a.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications.\n  \n  \n  \n\n\n  \n  Botti, S.; Flores-Livas, J. A.; Amsler, M.; Goedecker, S.;  and Marques, M. A. L.\n\n\n  \n\n\n\n  Physical Review B, 86(12): 121204. September 2012.\n  \n\n\n\n
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@Article{Botti2012,\n  Title                    = {{L}ow-energy silicon allotropes with strong absorption in the visible for photovoltaic applications},\n  Author                   = {{B}otti, {S}ilvana and {F}lores-{L}ivas, {J}ose {A}. and {A}msler, {M}aximilian and {G}oedecker, {S}tefan and {M}arques, {M}iguel {A}. {L}.},\n  Journal                  = {Physical Review B},\n  Year                     = {2012},\n\n  Month                    = sep,\n  Number                   = {12},\n  Pages                    = {121204},\n  Volume                   = {86},\n\n  Doi                      = {10.1103/PhysRevB.86.121204},\n  File                     = {Published version:Botti2012.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  High-Pressure Structures of Disilane and Their Superconducting Properties.\n  \n  \n  \n\n\n  \n  Flores-Livas, J. A.; Amsler, M.; Lenosky, T. J.; Lehtovaara, L.; Botti, S.; Marques, M. A. L.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review Letters, 108(11): 117004. March 2012.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Flores-Livas2012,\n  Title                    = {{H}igh-{P}ressure {S}tructures of {D}isilane and {T}heir {S}uperconducting {P}roperties},\n  Author                   = {{F}lores-{L}ivas, {J}ose {A}. and {A}msler, {M}aximilian and {L}enosky, {T}homas {J}. and {L}ehtovaara, {L}auri and {B}otti, {S}ilvana and {M}arques, {M}iguel {A}. {L}. and {G}oedecker, {S}tefan},\n  Journal                  = {Physical Review Letters},\n  Year                     = {2012},\n\n  Month                    = mar,\n  Number                   = {11},\n  Pages                    = {117004},\n  Volume                   = {108},\n\n  Doi                      = {10.1103/PhysRevLett.108.117004},\n  File                     = {Published version:Flores-Livas2012.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Raman activity of $sp^{3}$ carbon allotropes under pressure: A density functional theory study.\n  \n  \n  \n\n\n  \n  Flores-Livas, J. A.; Lehtovaara, L.; Amsler, M.; Goedecker, S.; Pailhes, S.; Botti, S.; San Miguel, A.;  and Marques, M. A. L.\n\n\n  \n\n\n\n  Physical Review B, 85(15): 155428. April 2012.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Flores-Livas2012a,\n  Title                    = {{R}aman activity of $sp^{3}$ carbon allotropes under pressure: {A} density functional theory study},\n  Author                   = {{F}lores-{L}ivas, {J}ose {A}. and {L}ehtovaara, {L}auri and {A}msler, {M}aximilian and {G}oedecker, {S}tefan and {P}ailhes, {S}tephane and {B}otti, {S}ilvana and {S}an {M}iguel, {A}lfonso and {M}arques, {M}iguel {A}. {L}.},\n  Journal                  = {Physical Review B},\n  Year                     = {2012},\n\n  Month                    = apr,\n  Number                   = {15},\n  Pages                    = {155428},\n  Volume                   = {85},\n\n  Doi                      = {10.1103/PhysRevB.85.155428},\n  File                     = {Published version:Flores-Livas2012a.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Low-energy structures of zinc borohydride $\\mbox{Zn}(\\mbox{BH}_{4})_{2}$.\n  \n  \n  \n\n\n  \n  Huan, T. D.; Amsler, M.; Tuoc, V. N.; Willand, A.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review B, 86(22): 224110. December 2012.\n  \n\n\n\n
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@Article{Huan2012,\n  Title                    = {{L}ow-energy structures of zinc borohydride $\\mbox{Zn}(\\mbox{BH}_{4})_{2}$},\n  Author                   = {{T}ran {D}oan {H}uan and {A}msler, {M}aximilian and {V}u {N}goc {T}uoc and {W}illand, {A}lexander and {G}oedecker, {S}tefan},\n  Journal                  = {Physical Review B},\n  Year                     = {2012},\n\n  Month                    = dec,\n  Number                   = {22},\n  Pages                    = {224110},\n  Volume                   = {86},\n\n  Doi                      = {10.1103/PhysRevB.86.224110},\n  File                     = {Published version:Huan2012.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Multiscale approach for simulations of Kelvin probe force microscopy with atomic resolution.\n  \n  \n  \n\n\n  \n  Sadeghi, A.; Baratoff, A.; Ghasemi, S. A.; Goedecker, S.; Glatzel, T.; Kawai, S.;  and Meyer, E.\n\n\n  \n\n\n\n  Physical Review B, 86(7): 075407. August 2012.\n  \n\n\n\n
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@Article{Sadeghi2012,\n  Title                    = {{M}ultiscale approach for simulations of {K}elvin probe force microscopy with atomic resolution},\n  Author                   = {{S}adeghi, {A}li and {B}aratoff, {A}lexis and {G}hasemi, {S}. {A}lireza and {G}oedecker, {S}tefan and {G}latzel, {T}hilo and {K}awai, {S}higeki and {M}eyer, {E}rnst},\n  Journal                  = {Physical Review B},\n  Year                     = {2012},\n\n  Month                    = aug,\n  Number                   = {7},\n  Pages                    = {075407},\n  Volume                   = {86},\n\n  Doi                      = {10.1103/PhysRevB.86.075407},\n  File                     = {Published version:Sadeghi2012.pdf:PDF}\n}\n\n
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\n       \n      2011\n      \n        \n        (10)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon.\n  \n  \n  \n\n\n  \n  De, S.; Willand, A.; Amsler, M.; Pochet, P.; Genovese, L.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review Letters, 106(22): 225502. June 2011.\n  \n\n\n\n
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@Article{De2011,\n  Title                    = {{E}nergy {L}andscape of {F}ullerene {M}aterials: {A} {C}omparison of {B}oron to {B}oron {N}itride and {C}arbon},\n  Author                   = {{D}e, {S}andip and {W}illand, {A}lexander and {A}msler, {M}aximilian and {P}ochet, {P}ascal and {G}enovese, {L}uigi and {G}oedecker, {S}tefan},\n  Journal                  = {Physical Review Letters},\n  Year                     = {2011},\n\n  Month                    = jun,\n  Number                   = {22},\n  Pages                    = {225502},\n  Volume                   = {106},\n\n  Doi                      = {10.1103/PhysRevLett.106.225502},\n  File                     = {Published version:De2011.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters.\n  \n  \n  \n\n\n  \n  De, S.; Ghasemi, S. A.; Willand, A.; Genovese, L.; Kanhere, D.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of chemical physics, 134(12): 124302. March 2011.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{De2011a,\n  Title                    = {{T}he effect of ionization on the global minima of small and medium sized silicon and magnesium clusters},\n  Author                   = {{D}e, {S}andip and {G}hasemi, {S}. {A}lireza and {W}illand, {A}lexander and {G}enovese, {L}uigi and {K}anhere, {D}ilip and {G}oedecker, {S}tefan},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2011},\n\n  Month                    = mar,\n  Number                   = {12},\n  Pages                    = {124302},\n  Volume                   = {134},\n\n  Doi                      = {10.1063/1.3569564},\n  File                     = {Published version:De2011a.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Energy landscape of silicon tetra-interstitials using an optimized classical potential.\n  \n  \n  \n\n\n  \n  Du, Y. A.; Lenosky, T. J.; Hennig, R. G.; Goedecker, S.;  and Wilkins, J. W.\n\n\n  \n\n\n\n  Physica Status Solidi B-basic Solid State Physics, 248(9): 2050–2055. September 2011.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Du2011,\n  Title                    = {{E}nergy landscape of silicon tetra-interstitials using an optimized classical potential},\n  Author                   = {{D}u, {Y}aojun {A}. and {L}enosky, {T}homas {J}. and {H}ennig, {R}ichard {G}. and {G}oedecker, {S}tefan and {W}ilkins, {J}ohn {W}.},\n  Journal                  = {Physica Status Solidi B-basic Solid State Physics},\n  Year                     = {2011},\n\n  Month                    = sep,\n  Number                   = {9},\n  Pages                    = {2050--2055},\n  Volume                   = {248},\n\n  Doi                      = {10.1002/pssb.201147137}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Daubechies wavelets for high performance electronic structure calculations: The BigDFT project.\n  \n  \n  \n\n\n  \n  Genovese, L.; Videau, B.; Ospici, M.; Deutsch, T.; Goedecker, S.;  and Mehaut, J.\n\n\n  \n\n\n\n  Comptes Rendus Mecanique, 339(2-3): 149–164. February 2011.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Genovese2011,\n  Title                    = {{D}aubechies wavelets for high performance electronic structure calculations: {T}he {B}ig{DFT} project},\n  Author                   = {{G}enovese, {L}uigi and {V}ideau, {B}rice and {O}spici, {M}atthieu and {D}eutsch, {T}hierry and {G}oedecker, {S}tefan and {M}ehaut, {J}ean-{F}rancois},\n  Journal                  = {Comptes Rendus Mecanique},\n  Year                     = {2011},\n\n  Month                    = feb,\n  Number                   = {2-3},\n  Pages                    = {149--164},\n  Volume                   = {339},\n\n  Doi                      = {10.1016/j.crme.2010.12.003},\n  File                     = {Published version:Genovese2011.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  An enhanced splined saddle method.\n  \n  \n  \n\n\n  \n  Ghasemi, S. A.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of chemical physics, 135(1): 014108. July 2011.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Ghasemi2011,\n  Title                    = {{A}n enhanced splined saddle method},\n  Author                   = {{G}hasemi, {S}. {A}lireza and {G}oedecker, {S}tefan},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2011},\n\n  Month                    = jul,\n  Number                   = {1},\n  Pages                    = {014108},\n  Volume                   = {135},\n\n  Doi                      = {10.1063/1.3605539},\n  File                     = {Published version:Ghasemi2011.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Density functional investigations on structural and electronic properties of anionic and neutral sodium clusters $\\mbox{Na}_{N}$ ($N=$40-147): comparison with the experimental photoelectron spectra.\n  \n  \n  \n\n\n  \n  Ghazi, S. M.; De, S.; Kanhere, D. G.;  and Goedecker, S.\n\n\n  \n\n\n\n  Journal of Physics-condensed Matter, 23(40): 405303. October 2011.\n  \n\n\n\n
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@Article{Ghazi2011,\n  Title                    = {{D}ensity functional investigations on structural and electronic properties of anionic and neutral sodium clusters $\\mbox{Na}_{N}$ ($N=$40-147): comparison with the experimental photoelectron spectra},\n  Author                   = {{G}hazi, {S}eyed {M}ohammad and {D}e, {S}andip and {K}anhere, {D}. {G}. and {G}oedecker, {S}tefan},\n  Journal                  = {Journal of Physics-condensed Matter},\n  Year                     = {2011},\n\n  Month                    = oct,\n  Number                   = {40},\n  Pages                    = {405303},\n  Volume                   = {23},\n\n  Doi                      = {10.1088/0953-8984/23/40/405303}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Growth and Structural Properties of $\\mbox{Mg}_{N}$ ($N=$10-56) Clusters: Density Functional Theory Study.\n  \n  \n  \n\n\n  \n  Heidari, I.; De, S.; Ghazi, S. M.; Goedecker, S.;  and Kanhere, D. G.\n\n\n  \n\n\n\n  Journal of Physical Chemistry A, 115(44): 12307–12314. November 2011.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Heidari2011,\n  Title                    = {{G}rowth and {S}tructural {P}roperties of $\\mbox{Mg}_{N}$ ($N=$10-56) {C}lusters: {D}ensity {F}unctional {T}heory {S}tudy},\n  Author                   = {{H}eidari, {I}deh and {D}e, {S}andip and {G}hazi, {S}. {M}. and {G}oedecker, {S}tefan and {K}anhere, {D}. {G}.},\n  Journal                  = {Journal of Physical Chemistry A},\n  Year                     = {2011},\n\n  Month                    = nov,\n  Number                   = {44},\n  Pages                    = {12307--12314},\n  Volume                   = {115},\n\n  Doi                      = {10.1021/jp204442e}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Chemical Wiring and Soldering toward All-Molecule Electronic Circuitry.\n  \n  \n  \n\n\n  \n  Okawa, Y.; Mandal, S. K.; Hu, C.; Tateyama, Y.; Goedecker, S.; Tsukamoto, S.; Hasegawa, T.; Gimzewski, J. K.;  and Aono, M.\n\n\n  \n\n\n\n  Journal of the American Chemical Society, 133(21): 8227–8233. June 2011.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Okawa2011,\n  Title                    = {{C}hemical {W}iring and {S}oldering toward {A}ll-{M}olecule {E}lectronic {C}ircuitry},\n  Author                   = {{O}kawa, {Y}uji and {M}andal, {S}wapan {K}. and {H}u, {C}hunping and {T}ateyama, {Y}oshitaka and {G}oedecker, {S}tefan and {T}sukamoto, {S}higeru and {H}asegawa, {T}suyoshi and {G}imzewski, {J}ames {K}. and {A}ono, {M}asakazu},\n  Journal                  = {Journal of the American Chemical Society},\n  Year                     = {2011},\n\n  Month                    = jun,\n  Number                   = {21},\n  Pages                    = {8227--8233},\n  Volume                   = {133},\n\n  Doi                      = {10.1021/ja111673x}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Low-energy boron fullerenes: Role of disorder and potential synthesis pathways.\n  \n  \n  \n\n\n  \n  Pochet, P.; Genovese, L.; De, S.; Goedecker, S.; Caliste, D.; Ghasemi, S. A.; Bao, K.;  and Deutsch, T.\n\n\n  \n\n\n\n  Physical Review B, 83(8): 081403. February 2011.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Pochet2011,\n  Title                    = {{L}ow-energy boron fullerenes: {R}ole of disorder and potential synthesis pathways},\n  Author                   = {{P}ochet, {P}ascal and {G}enovese, {L}uigi and {D}e, {S}andip and {G}oedecker, {S}tefan and {C}aliste, {D}amien and {G}hasemi, {S}. {A}lireza and {B}ao, {K}uo and {D}eutsch, {T}hierry},\n  Journal                  = {Physical Review B},\n  Year                     = {2011},\n\n  Month                    = feb,\n  Number                   = {8},\n  Pages                    = {081403},\n  Volume                   = {83},\n\n  Doi                      = {10.1103/PhysRevB.83.081403},\n  File                     = {Published version:Pochet2011.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Efficient moves for global geometry optimization methods and their application to binary systems.\n  \n  \n  \n\n\n  \n  Sicher, M.; Mohr, S.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of chemical physics, 134(4): 044106. January 2011.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Sicher2011,\n  Title                    = {{E}fficient moves for global geometry optimization methods and their application to binary systems},\n  Author                   = {{S}icher, {M}ichael and {M}ohr, {S}tephan and {G}oedecker, {S}tefan},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2011},\n\n  Month                    = jan,\n  Number                   = {4},\n  Pages                    = {044106},\n  Volume                   = {134},\n\n  Doi                      = {10.1063/1.3530590},\n  File                     = {Published version:Sicher2011.pdf:PDF}\n}\n\n
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\n       \n      2010\n      \n        \n        (5)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Crystal structure prediction using the minima hopping method.\n  \n  \n  \n\n\n  \n  Amsler, M.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of chemical physics, 133(22): 224104. December 2010.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Amsler2010,\n  Title                    = {{C}rystal structure prediction using the minima hopping method},\n  Author                   = {{A}msler, {M}aximilian and {G}oedecker, {S}tefan},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2010},\n\n  Month                    = dec,\n  Number                   = {22},\n  Pages                    = {224104},\n  Volume                   = {133},\n\n  Doi                      = {10.1063/1.3512900},\n  File                     = {Published version:Amsler2010.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods.\n  \n  \n  \n\n\n  \n  Ghasemi, S. A.; Amsler, M.; Hennig, R. G.; Roy, S.; Goedecker, S.; Lenosky, T. J.; Umrigar, C. J.; Genovese, L.; Morishita, T.;  and Nishio, K.\n\n\n  \n\n\n\n  Physical Review B, 81(21): 214107. June 2010.\n  \n\n\n\n
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@Article{Ghasemi2010,\n  Title                    = {{E}nergy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum {M}onte {C}arlo methods},\n  Author                   = {{G}hasemi, {S}. {A}lireza and {A}msler, {M}aximilian and {H}ennig, {R}ichard {G}. and {R}oy, {S}hantanu and {G}oedecker, {S}tefan and {L}enosky, {T}homas {J}. and {U}mrigar, {C}. {J}. and {G}enovese, {L}uigi and {M}orishita, {T}etsuya and {N}ishio, {K}engo},\n  Journal                  = {Physical Review B},\n  Year                     = {2010},\n\n  Month                    = jun,\n  Number                   = {21},\n  Pages                    = {214107},\n  Volume                   = {81},\n\n  Doi                      = {10.1103/PhysRevB.81.214107},\n  File                     = {Published version:Ghasemi2010.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Connecting single conductive polymers to a single functional molecule.\n  \n  \n  \n\n\n  \n  Okawa, Y.; Mandal, S. K.; Hu, C.; Tateyama, Y.; Goedecker, S.; Tsukamoto, S.; Hasegawa, T.;  and Aono, M.\n\n\n  \n\n\n\n  Proceedings 2010 10th IEEE International Conference on Nanotechnology and Joint Symposium with Nano Korea 2010 KINTEX (IEEE-NANO 2010),940–3.  2010.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Okawa2010,\n  Title                    = {{C}onnecting single conductive polymers to a single functional molecule},\n  Author                   = {{O}kawa, {Y}. and {M}andal, {S}. {K}. and {C}hunping {H}u and {T}ateyama, {Y}. and {G}oedecker, {S}. and {T}sukamoto, {S}. and {H}asegawa, {T}. and {A}ono, {M}.},\n  Journal                  = {Proceedings 2010 10th IEEE International Conference on Nanotechnology and Joint Symposium with Nano Korea 2010 KINTEX (IEEE-NANO 2010)},\n  Year                     = {2010},\n  Pages                    = {940--3},\n\n  Doi                      = {10.1109/NANO.2010.5697846}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  First-principles prediction of stable SiC cage structures and their synthesis pathways.\n  \n  \n  \n\n\n  \n  Pochet, P.; Genovese, L.; Caliste, D.; Rousseau, I.; Goedecker, S.;  and Deutsch, T.\n\n\n  \n\n\n\n  Physical Review B, 82(3): 035431. July 2010.\n  \n\n\n\n
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@Article{Pochet2010,\n  Title                    = {{F}irst-principles prediction of stable {S}i{C} cage structures and their synthesis pathways},\n  Author                   = {{P}ochet, {P}ascal and {G}enovese, {L}uigi and {C}aliste, {D}amien and {R}ousseau, {I}an and {G}oedecker, {S}tefan and {D}eutsch, {T}hierry},\n  Journal                  = {Physical Review B},\n  Year                     = {2010},\n\n  Month                    = jul,\n  Number                   = {3},\n  Pages                    = {035431},\n  Volume                   = {82},\n\n  Doi                      = {10.1103/PhysRevB.82.035431},\n  File                     = {Published version:Pochet2010.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Structural metastability of endohedral silicon fullerenes.\n  \n  \n  \n\n\n  \n  Willand, A.; Gramzow, M.; Ghasemi, S. A.; Genovese, L.; Deutsch, T.; Reuter, K.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review B, 81(20): 201405. May 2010.\n  \n\n\n\n
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@Article{Willand2010,\n  Title                    = {{S}tructural metastability of endohedral silicon fullerenes},\n  Author                   = {{W}illand, {A}lex and {G}ramzow, {M}atthias and {G}hasemi, {S}. {A}lireza and {G}enovese, {L}uigi and {D}eutsch, {T}hierry and {R}euter, {K}arsten and {G}oedecker, {S}tefan},\n  Journal                  = {Physical Review B},\n  Year                     = {2010},\n\n  Month                    = may,\n  Number                   = {20},\n  Pages                    = {201405},\n  Volume                   = {81},\n\n  Doi                      = {10.1103/PhysRevB.81.201405},\n  File                     = {Published version:Willand2010.pdf:PDF}\n}\n\n
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\n       \n      2009\n      \n        \n        (7)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Adsorption of small NaCl clusters on surfaces of silicon nanostructures.\n  \n  \n  \n\n\n  \n  Amsler, M.; Ghasemi, S. A.; Goedecker, S.; Neelov, A.;  and Genovese, L.\n\n\n  \n\n\n\n  Nanotechnology, 20(44): 445301. November 2009.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Amsler2009,\n  Title                    = {{A}dsorption of small {N}a{C}l clusters on surfaces of silicon nanostructures},\n  Author                   = {{A}msler, {M}aximilian and {G}hasemi, {S}. {A}lireza and {G}oedecker, {S}tefan and {N}eelov, {A}lexey and {G}enovese, {L}uigi},\n  Journal                  = {Nanotechnology},\n  Year                     = {2009},\n\n  Month                    = nov,\n  Number                   = {44},\n  Pages                    = {445301},\n  Volume                   = {20},\n\n  Doi                      = {10.1088/0957-4484/20/44/445301},\n  File                     = {Published version:Amsler2009.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Structure of large gold clusters obtained by global optimization using the minima hopping method.\n  \n  \n  \n\n\n  \n  Bao, K.; Goedecker, S.; Koga, K.; Lancon, F.;  and Neelov, A.\n\n\n  \n\n\n\n  Physical Review B, 79(4): 041405. January 2009.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Bao2009,\n  Title                    = {{S}tructure of large gold clusters obtained by global optimization using the minima hopping method},\n  Author                   = {{B}ao, {K}uo and {G}oedecker, {S}tefan and {K}oga, {K}enji and {L}ancon, {F}rederic and {N}eelov, {A}lexey},\n  Journal                  = {Physical Review B},\n  Year                     = {2009},\n\n  Month                    = jan,\n  Number                   = {4},\n  Pages                    = {041405},\n  Volume                   = {79},\n\n  Doi                      = {10.1103/PhysRevB.79.041405},\n  File                     = {Published version:Bao2009.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures.\n  \n  \n  \n\n\n  \n  Genovese, L.; Ospici, M.; Deutsch, T.; Mehaut, J.; Neelov, A.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of chemical physics, 131(3): 034103. July 2009.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Genovese2009,\n  Title                    = {{D}ensity functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures},\n  Author                   = {{G}enovese, {L}uigi and {O}spici, {M}atthieu and {D}eutsch, {T}hierry and {M}ehaut, {J}ean-{F}rancois and {N}eelov, {A}lexey and {G}oedecker, {S}tefan},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2009},\n\n  Month                    = jul,\n  Number                   = {3},\n  Pages                    = {034103},\n  Volume                   = {131},\n\n  Doi                      = {10.1063/1.3166140},\n  File                     = {Published version:Genovese2009.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  ABINIT: First-principles approach to material and nanosystem properties.\n  \n  \n  \n\n\n  \n  Gonze, X.; Amadon, B.; Anglade, P. -. M.; Beuken, J. -. M.; Bottin, F.; Boulanger, P.; Bruneval, F.; Caliste, D.; Caracas, R.; Cote, M.; Deutsch, T.; Genovese, L.; Ghosez, P.; Giantomassi, M.; Goedecker, S.; Hamann, D. R.; Hermet, P.; Jollet, F.; Jomard, G.; Leroux, S.; Mancini, M.; Mazevet, S.; Oliveira, M. J. T.; Onida, G.; Pouillon, Y.; Rangel, T.; Rignanese, G. -. M.; Sangalli, D.; Shaltaf, R.; Torrent, M.; Verstraete, M. J.; Zerah, G.;  and Zwanziger, J. W.\n\n\n  \n\n\n\n  Computer Physics Communications, 180(12): 2582–2615. December 2009.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Gonze2009,\n  Title                    = {{ABINIT}: {F}irst-principles approach to material and nanosystem properties},\n  Author                   = {{G}onze, {X}. and {A}madon, {B}. and {A}nglade, {P}. -. {M}. and {B}euken, {J}. -. {M}. and {B}ottin, {F}. and {B}oulanger, {P}. and {B}runeval, {F}. and {C}aliste, {D}. and {C}aracas, {R}. and {C}ote, {M}. and {D}eutsch, {T}. and {G}enovese, {L}. and {G}hosez, {P}h. and {G}iantomassi, {M}. and {G}oedecker, {S}. and {H}amann, {D}. {R}. and {H}ermet, {P}. and {J}ollet, {F}. and {J}omard, {G}. and {L}eroux, {S}. and {M}ancini, {M}. and {M}azevet, {S}. and {O}liveira, {M}. {J}. {T}. and {O}nida, {G}. and {P}ouillon, {Y}. and {R}angel, {T}. and {R}ignanese, {G}. -. {M}. and {S}angalli, {D}. and {S}haltaf, {R}. and {T}orrent, {M}. and {V}erstraete, {M}. {J}. and {Z}erah, {G}. and {Z}wanziger, {J}. {W}.},\n  Journal                  = {Computer Physics Communications},\n  Year                     = {2009},\n\n  Month                    = dec,\n  Number                   = {12},\n  Pages                    = {2582--2615},\n  Volume                   = {180},\n\n  Doi                      = {10.1016/j.cpc.2009.07.007},\n  File                     = {Published version:Gonze2009.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Structure and stability of semiconductor tip apexes for atomic force microscopy.\n  \n  \n  \n\n\n  \n  Pou, P.; Ghasemi, S. A.; Jelinek, P.; Lenosky, T.; Goedecker, S.;  and Perez, R.\n\n\n  \n\n\n\n  Nanotechnology, 20(26): 264015. July 2009.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Pou2009,\n  Title                    = {{S}tructure and stability of semiconductor tip apexes for atomic force microscopy},\n  Author                   = {{P}ou, {P}. and {G}hasemi, {S}. {A}. and {J}elinek, {P}. and {L}enosky, {T}. and {G}oedecker, {S}. and {P}erez, {R}.},\n  Journal                  = {Nanotechnology},\n  Year                     = {2009},\n\n  Month                    = jul,\n  Number                   = {26},\n  Pages                    = {264015},\n  Volume                   = {20},\n\n  Doi                      = {10.1088/0957-4484/20/26/264015}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  A Minima Hopping Study of All-Atom Protein Folding and Structure Prediction.\n  \n  \n  \n\n\n  \n  Roy, S.; Goedecker, S.; Field, M. J.;  and Penev, E.\n\n\n  \n\n\n\n  Journal of Physical Chemistry B, 113(20): 7315–7321. May 2009.\n  \n\n\n\n
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@Article{Roy2009,\n  Title                    = {{A} {M}inima {H}opping {S}tudy of {A}ll-{A}tom {P}rotein {F}olding and {S}tructure {P}rediction},\n  Author                   = {{R}oy, {S}hantanu and {G}oedecker, {S}tefan and {F}ield, {M}artin {J}. and {P}enev, {E}vgeni},\n  Journal                  = {Journal of Physical Chemistry B},\n  Year                     = {2009},\n\n  Month                    = may,\n  Number                   = {20},\n  Pages                    = {7315--7321},\n  Volume                   = {113},\n\n  Doi                      = {10.1021/jp8106793},\n  File                     = {:Roy2009.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  The performance of minima hopping and evolutionary algorithms for cluster structure prediction.\n  \n  \n  \n\n\n  \n  Schoenborn, S. E.; Goedecker, S.; Roy, S.;  and Oganov, A. R.\n\n\n  \n\n\n\n  The Journal of chemical physics, 130(14): 144108. April 2009.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Schoenborn2009,\n  Title                    = {{T}he performance of minima hopping and evolutionary algorithms for cluster structure prediction},\n  Author                   = {{S}choenborn, {S}andro {E}. and {G}oedecker, {S}tefan and {R}oy, {S}hantanu and {O}ganov, {A}rtem {R}.},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2009},\n\n  Month                    = apr,\n  Number                   = {14},\n  Pages                    = {144108},\n  Volume                   = {130},\n\n  Doi                      = {10.1063/1.3097197},\n  File                     = {Published version:Schoenborn2009.pdf:PDF}\n}\n\n
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\n       \n      2008\n      \n        \n        (3)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Daubechies wavelets as a basis set for density functional pseudopotential calculations.\n  \n  \n  \n\n\n  \n  Genovese, L.; Neelov, A.; Goedecker, S.; Deutsch, T.; Ghasemi, S. A.; Willand, A.; Caliste, D.; Zilberberg, O.; Rayson, M.; Bergman, A.;  and Schneider, R.\n\n\n  \n\n\n\n  The Journal of chemical physics, 129(1): 014109. July 2008.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Genovese2008,\n  Title                    = {{D}aubechies wavelets as a basis set for density functional pseudopotential calculations},\n  Author                   = {{G}enovese, {L}uigi and {N}eelov, {A}lexey and {G}oedecker, {S}tefan and {D}eutsch, {T}hierry and {G}hasemi, {S}eyed {A}lireza and {W}illand, {A}lexander and {C}aliste, {D}amien and {Z}ilberberg, {O}ded and {R}ayson, {M}ark and {B}ergman, {A}nders and {S}chneider, {R}einhold},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2008},\n\n  Month                    = jul,\n  Number                   = {1},\n  Pages                    = {014109},\n  Volume                   = {129},\n\n  Doi                      = {10.1063/1.2949547},\n  File                     = {Published version:Genovese2008.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Ubiquitous mechanisms of energy dissipation in noncontact atomic force microscopy.\n  \n  \n  \n\n\n  \n  Ghasemi, S. A.; Goedecker, S.; Baratoff, A.; Lenosky, T.; Meyer, E.;  and Hug, H. J.\n\n\n  \n\n\n\n  Physical Review Letters, 100(23): 236106. June 2008.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Ghasemi2008,\n  Title                    = {{U}biquitous mechanisms of energy dissipation in noncontact atomic force microscopy},\n  Author                   = {{G}hasemi, {S}. {A}lireza and {G}oedecker, {S}tefan and {B}aratoff, {A}lexis and {L}enosky, {T}homas and {M}eyer, {E}rnst and {H}ug, {H}ans {J}.},\n  Journal                  = {Physical Review Letters},\n  Year                     = {2008},\n\n  Month                    = jun,\n  Number                   = {23},\n  Pages                    = {236106},\n  Volume                   = {100},\n\n  Doi                      = {10.1103/PhysRevLett.100.236106},\n  File                     = {Published version:Ghasemi2008.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization.\n  \n  \n  \n\n\n  \n  Roy, S.; Goedecker, S.;  and Hellmann, V.\n\n\n  \n\n\n\n  Physical Review E, 77(5): 056707. May 2008.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Roy2008,\n  Title                    = {{B}ell-{E}vans-{P}olanyi principle for molecular dynamics trajectories and its implications for global optimization},\n  Author                   = {{R}oy, {S}hantanu and {G}oedecker, {S}tefan and {H}ellmann, {V}ladimir},\n  Journal                  = {Physical Review E},\n  Year                     = {2008},\n\n  Month                    = may,\n  Number                   = {5},\n  Pages                    = {056707},\n  Volume                   = {77},\n\n  Doi                      = {10.1103/PhysRevE.77.056707},\n  File                     = {Published version:Roy2008.pdf:PDF}\n}\n\n
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\n       \n      2007\n      \n        \n        (4)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  A particle-particle, particle-density algorithm for the calculation of electrostatic interactions of particles with slablike geometry.\n  \n  \n  \n\n\n  \n  Alireza Ghasemi, S.; Neelov, A.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of chemical physics, 127(22): 224102–224102. December 2007.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{AlirezaGhasemi2007,\n  Title                    = {{A} particle-particle, particle-density algorithm for the calculation of electrostatic interactions of particles with slablike geometry.},\n  Author                   = {{A}lireza {G}hasemi, {S}. and {N}eelov, {A}lexey and {G}oedecker, {S}tefan},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2007},\n\n  Month                    = dec,\n  Number                   = {22},\n  Pages                    = {224102--224102},\n  Volume                   = {127},\n\n  Doi                      = {10.1063/1.2804382},\n  File                     = {Published version:AlirezaGhasemi2007.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Efficient and accurate three-dimensional Poisson solver for surface problems.\n  \n  \n  \n\n\n  \n  Genovese, L.; Deutsch, T.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of chemical physics, 127(5): 054704. August 2007.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Genovese2007,\n  Title                    = {{E}fficient and accurate three-dimensional {P}oisson solver for surface problems},\n  Author                   = {{G}enovese, {L}uigi and {D}eutsch, {T}hierry and {G}oedecker, {S}tefan},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2007},\n\n  Month                    = aug,\n  Number                   = {5},\n  Pages                    = {054704},\n  Volume                   = {127},\n\n  Doi                      = {10.1063/1.2754685},\n  File                     = {Published version:Genovese2007.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Questioning the existence of a unique ground-state structure for Si clusters.\n  \n  \n  \n\n\n  \n  Hellmann, W.; Hennig, R. G.; Goedecker, S.; Umrigar, C. J.; Delley, B.;  and Lenosky, T.\n\n\n  \n\n\n\n  Physical Review B, 75(8): 085411. February 2007.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Hellmann2007,\n  Title                    = {{Q}uestioning the existence of a unique ground-state structure for {S}i clusters},\n  Author                   = {{H}ellmann, {W}aldemar and {H}ennig, {R}. {G}. and {G}oedecker, {S}tefan and {U}mrigar, {C}. {J}. and {D}elley, {B}ernard and {L}enosky, {T}.},\n  Journal                  = {Physical Review B},\n  Year                     = {2007},\n\n  Month                    = feb,\n  Number                   = {8},\n  Pages                    = {085411},\n  Volume                   = {75},\n\n  Doi                      = {10.1103/PhysRevB.75.085411},\n  File                     = {Published version:Hellmann2007.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Particle-particle, particle-scaling function algorithm for electrostatic problems in free boundary conditions.\n  \n  \n  \n\n\n  \n  Neelov, A.; Ghasemi, S. A.;  and Goedecker, S.\n\n\n  \n\n\n\n  The Journal of chemical physics, 127(2): 024109. July 2007.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Neelov2007,\n  Title                    = {{P}article-particle, particle-scaling function algorithm for electrostatic problems in free boundary conditions},\n  Author                   = {{N}eelov, {A}lexey and {G}hasemi, {S}. {A}lireza and {G}oedecker, {S}tefan},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2007},\n\n  Month                    = jul,\n  Number                   = {2},\n  Pages                    = {024109},\n  Volume                   = {127},\n\n  Doi                      = {10.1063/1.2746328},\n  File                     = {Published version:Neelov2007.pdf:PDF}\n}\n\n
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\n       \n      2006\n      \n        \n        (2)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Efficient solution of Poisson's equation with free boundary conditions.\n  \n  \n  \n\n\n  \n  Genovese, L.; Deutsch, T.; Neelov, A.; Goedecker, S.;  and Beylkin, G.\n\n\n  \n\n\n\n  The Journal of chemical physics, 125(7): 074105. August 2006.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Genovese2006,\n  Title                    = {{E}fficient solution of {P}oisson's equation with free boundary conditions},\n  Author                   = {{G}enovese, {L}uigi and {D}eutsch, {T}hierry and {N}eelov, {A}lexey and {G}oedecker, {S}tefan and {B}eylkin, {G}regory},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2006},\n\n  Month                    = aug,\n  Number                   = {7},\n  Pages                    = {074105},\n  Volume                   = {125},\n\n  Doi                      = {10.1063/1.2335442},\n  File                     = {Published version:Genovese2006.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the Daubechies wavelet basis.\n  \n  \n  \n\n\n  \n  Neelov, A. I.;  and Goedecker, S.\n\n\n  \n\n\n\n  Journal of Computational Physics, 217(2): 312–339. September 2006.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Neelov2006,\n  Title                    = {{A}n efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the {D}aubechies wavelet basis},\n  Author                   = {{N}eelov, {A}. {I}. and {G}oedecker, {S}.},\n  Journal                  = {Journal of Computational Physics},\n  Year                     = {2006},\n\n  Month                    = sep,\n  Number                   = {2},\n  Pages                    = {312--339},\n  Volume                   = {217},\n\n  Doi                      = {10.1016/j.jcp.2006.01.003}\n}\n\n
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\n       \n      2005\n      \n        \n        (1)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Global minimum determination of the Born-Oppenheimer surface within density functional theory.\n  \n  \n  \n\n\n  \n  Goedecker, S.; Hellmann, W.;  and Lenosky, T.\n\n\n  \n\n\n\n  Physical Review Letters, 95(5): 055501. July 2005.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker2005,\n  Title                    = {{G}lobal minimum determination of the {B}orn-{O}ppenheimer surface within density functional theory},\n  Author                   = {{G}oedecker, {S}. and {H}ellmann, {W}. and {L}enosky, {T}.},\n  Journal                  = {Physical Review Letters},\n  Year                     = {2005},\n\n  Month                    = jul,\n  Number                   = {5},\n  Pages                    = {055501},\n  Volume                   = {95},\n\n  Doi                      = {10.1103/PhysRevLett.95.055501},\n  File                     = {Published version:Goedecker2005.pdf:PDF}\n}\n\n
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\n       \n      2004\n      \n        \n        (1)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems.\n  \n  \n  \n\n\n  \n  Goedecker, S.\n\n\n  \n\n\n\n  The Journal of chemical physics, 120(21): 9911–9917. June 2004.\n  \n\n\n\n
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@Article{Goedecker2004,\n  Title                    = {{M}inima hopping: {A}n efficient search method for the global minimum of the potential energy surface of complex molecular systems},\n  Author                   = {{G}oedecker, {S}.},\n  Journal                  = {The Journal of chemical physics},\n  Year                     = {2004},\n\n  Month                    = jun,\n  Number                   = {21},\n  Pages                    = {9911--9917},\n  Volume                   = {120},\n\n  Doi                      = {10.1063/1.1724816},\n  File                     = {Published version:Goedecker2004.pdf:PDF}\n}\n\n
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\n       \n      2003\n      \n        \n        (3)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  An efficient 3-dim FFT for plane wave electronic structure calculations on massively parallel machines composed of multiprocessor nodes.\n  \n  \n  \n\n\n  \n  Goedecker, S.; Boulet, M.;  and Deutsch, T.\n\n\n  \n\n\n\n  Computer Physics Communications, 154(2): 105–110. August 2003.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker2003,\n  Title                    = {{A}n efficient 3-dim {FFT} for plane wave electronic structure calculations on massively parallel machines composed of multiprocessor nodes},\n  Author                   = {{G}oedecker, {S}. and {B}oulet, {M}. and {D}eutsch, {T}.},\n  Journal                  = {Computer Physics Communications},\n  Year                     = {2003},\n\n  Month                    = aug,\n  Number                   = {2},\n  Pages                    = {105--110},\n  Volume                   = {154},\n\n  Doi                      = {10.1016/S0010-4655(03)00287-X}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Combining multigrid and wavelet ideas to construct more efficient multiscale algorithms.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Chauvin, C.\n\n\n  \n\n\n\n  Journal of Theoretical & Computational Chemistry, 2(4): 483–495. December 2003.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker2003a,\n  Title                    = {{C}ombining multigrid and wavelet ideas to construct more efficient multiscale algorithms},\n  Author                   = {{G}oedecker, {S}. and {C}hauvin, {C}.},\n  Journal                  = {Journal of Theoretical \\& Computational Chemistry},\n  Year                     = {2003},\n\n  Month                    = dec,\n  Number                   = {4},\n  Pages                    = {483--495},\n  Volume                   = {2},\n\n  Doi                      = {10.1142/S021963360300063X}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Linear scaling electronic structure methods in chemistry and physics.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Scuseria, G. E.\n\n\n  \n\n\n\n  Computing In Science & Engineering, 5(4): 14–21. July 2003.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker2003b,\n  Title                    = {{L}inear scaling electronic structure methods in chemistry and physics},\n  Author                   = {{G}oedecker, {S}. and {S}cuseria, {G}. {E}.},\n  Journal                  = {Computing In Science \\& Engineering},\n  Year                     = {2003},\n\n  Month                    = jul,\n  Number                   = {4},\n  Pages                    = {14--21},\n  Volume                   = {5},\n\n  Doi                      = {10.1109/MCISE.2003.1208637}\n}\n\n
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\n       \n      2002\n      \n        \n        (3)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Improved tensor-product expansions for the two-particle density matrix.\n  \n  \n  \n\n\n  \n  Csanyi, G.; Goedecker, S.;  and Arias, T. A.\n\n\n  \n\n\n\n  Physical Review A, 65(3): 032510. March 2002.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Csanyi2002,\n  Title                    = {{I}mproved tensor-product expansions for the two-particle density matrix},\n  Author                   = {{C}sanyi, {G}. and {G}oedecker, {S}. and {A}rias, {T}. {A}.},\n  Journal                  = {Physical Review A},\n  Year                     = {2002},\n\n  Month                    = mar,\n  Number                   = {3},\n  Pages                    = {032510},\n  Volume                   = {65},\n\n  Doi                      = {10.1103/PhysRevA.65.032510},\n  File                     = {Published version:Csanyi2002.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  A fourfold coordinated point defect in silicon.\n  \n  \n  \n\n\n  \n  Goedecker, S.; Deutsch, T.;  and Billard, L.\n\n\n  \n\n\n\n  Physical Review Letters, 88(23): 235501. June 2002.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker2002,\n  Title                    = {{A} fourfold coordinated point defect in silicon},\n  Author                   = {{G}oedecker, {S}. and {D}eutsch, {T}. and {B}illard, {L}.},\n  Journal                  = {Physical Review Letters},\n  Year                     = {2002},\n\n  Month                    = jun,\n  Number                   = {23},\n  Pages                    = {235501},\n  Volume                   = {88},\n\n  Doi                      = {10.1103/PhysRevLett.88.235501},\n  File                     = {:Goedecker2002.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Optimization and parallelization of a force field for silicon using OpenMP.\n  \n  \n  \n\n\n  \n  Goedecker, S.\n\n\n  \n\n\n\n  Computer Physics Communications, 148(1): PII S0010-4655(02)00466-6. October 2002.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker2002a,\n  Title                    = {{O}ptimization and parallelization of a force field for silicon using {O}pen{MP}},\n  Author                   = {{G}oedecker, {S}.},\n  Journal                  = {Computer Physics Communications},\n  Year                     = {2002},\n\n  Month                    = oct,\n  Number                   = {1},\n  Pages                    = {PII S0010-4655(02)00466-6},\n  Volume                   = {148},\n\n  Doi                      = {10.1016/S0010-4655(02)00466-6}\n}\n\n
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\n       \n      2001\n      \n        \n        (2)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Linear scaling relaxation of the atomic positions in nanostructures.\n  \n  \n  \n\n\n  \n  Goedecker, S.; Lancon, F.;  and Deutsch, T.\n\n\n  \n\n\n\n  Physical Review B, 64(16): 161102. October 2001.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker2001,\n  Title                    = {{L}inear scaling relaxation of the atomic positions in nanostructures},\n  Author                   = {{G}oedecker, {S}. and {L}ancon, {F}. and {D}eutsch, {T}.},\n  Journal                  = {Physical Review B},\n  Year                     = {2001},\n\n  Month                    = oct,\n  Number                   = {16},\n  Pages                    = {161102},\n  Volume                   = {64},\n\n  Doi                      = {10.1103/PhysRevB.64.161102},\n  File                     = {:Goedecker2001.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Locality properties and Wannier functions for interacting systems.\n  \n  \n  \n\n\n  \n  Koch, E.;  and Goedecker, S.\n\n\n  \n\n\n\n  Solid State Communications, 119(2): 105–109.  2001.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Koch2001,\n  Title                    = {{L}ocality properties and {W}annier functions for interacting systems},\n  Author                   = {{K}och, {E}. and {G}oedecker, {S}.},\n  Journal                  = {Solid State Communications},\n  Year                     = {2001},\n  Number                   = {2},\n  Pages                    = {105--109},\n  Volume                   = {119},\n\n  Doi                      = {10.1016/S0038-1098(01)00192-2}\n}\n\n
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\n       \n      2000\n      \n        \n        (2)\n        \n      \n    
\n    
\n      \n  \n  
\n  \n\n  \n  \n  \n  \n  \n  Natural Orbital Functional Theory.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Umrigar, C.\n\n\n  \n\n\n\n  In Cioslowski, J., editor(s), Many-Electron Densities and Reduced Density Matrices, of Mathematical and Computational Chemistry, pages 165-181. Springer US,  2000.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@InCollection{Goedecker2000,\n  Title                    = {{N}atural {O}rbital {F}unctional {T}heory},\n  Author                   = {{G}oedecker, {S}. and {U}mrigar, {C}.{J}.},\n  Booktitle                = {Many-Electron Densities and Reduced Density Matrices},\n  Publisher                = {Springer US},\n  Year                     = {2000},\n  Editor                   = {Cioslowski, Jerzy},\n  Pages                    = {165-181},\n  Series                   = {Mathematical and Computational Chemistry},\n\n  Doi                      = {10.1007/978-1-4615-4211-7_8}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Tight-binding molecular dynamics of shock waves in hydrocarbons.\n  \n  \n  \n\n\n  \n  Kress, J. D.; Bickham, S. R.; Collins, L. A.; Holian, B. L.;  and Goedecker, S.\n\n\n  \n\n\n\n  AIP Conference Proceedings, 505(1): 381-384.  2000.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
\n  
@Article{Kress2000,\n  Title                    = {{T}ight-binding molecular dynamics of shock waves in hydrocarbons},\n  Author                   = {{K}ress, {J}. {D}. and {B}ickham, {S}. {R}. and {C}ollins, {L}. {A}. and {H}olian, {B}. {L}. and {G}oedecker, {S}.},\n  Journal                  = {AIP Conference Proceedings},\n  Year                     = {2000},\n  Number                   = {1},\n  Pages                    = {381-384},\n  Volume                   = {505},\n\n  Doi                      = {10.1063/1.1303497}\n}\n\n
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\n       \n      1999\n      \n        \n        (3)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Frequency localization properties of the density matrix and its resulting hypersparsity in a wavelet representation.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Ivanov, O. V.\n\n\n  \n\n\n\n  Physical Review B, 59(11): 7270–7273. March 1999.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker1999,\n  Title                    = {{F}requency localization properties of the density matrix and its resulting hypersparsity in a wavelet representation},\n  Author                   = {{G}oedecker, {S}. and {I}vanov, {O}. {V}.},\n  Journal                  = {Physical Review B},\n  Year                     = {1999},\n\n  Month                    = mar,\n  Number                   = {11},\n  Pages                    = {7270--7273},\n  Volume                   = {59},\n\n  Doi                      = {10.1103/PhysRevB.59.7270},\n  File                     = {:Goedecker1999.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Linear scaling electronic structure methods.\n  \n  \n  \n\n\n  \n  Goedecker, S.\n\n\n  \n\n\n\n  Reviews of Modern Physics, 71(4): 1085–1123. July 1999.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker1999a,\n  Title                    = {{L}inear scaling electronic structure methods},\n  Author                   = {{G}oedecker, {S}.},\n  Journal                  = {Reviews of Modern Physics},\n  Year                     = {1999},\n\n  Month                    = jul,\n  Number                   = {4},\n  Pages                    = {1085--1123},\n  Volume                   = {71},\n\n  Doi                      = {10.1103/RevModPhys.71.1085},\n  File                     = {:Goedecker1999a.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Tight-binding molecular dynamics of shock waves in methane.\n  \n  \n  \n\n\n  \n  Kress, J. D.; Bickham, S. R.; Collins, L. A.; Holian, B. L.;  and Goedecker, S.\n\n\n  \n\n\n\n  Physical Review Letters, 83(19): 3896–3899. November 1999.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
\n  
@Article{Kress1999,\n  Title                    = {{T}ight-binding molecular dynamics of shock waves in methane},\n  Author                   = {{K}ress, {J}. {D}. and {B}ickham, {S}. {R}. and {C}ollins, {L}. {A}. and {H}olian, {B}. {L}. and {G}oedecker, {S}.},\n  Journal                  = {Physical Review Letters},\n  Year                     = {1999},\n\n  Month                    = nov,\n  Number                   = {19},\n  Pages                    = {3896--3899},\n  Volume                   = {83},\n\n  Doi                      = {10.1103/PhysRevLett.83.3896},\n  File                     = {:Kress1999.pdf:PDF}\n}\n\n
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\n       \n      1998\n      \n        \n        (7)\n        \n      \n    
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\n      \n  \n  
\n  \n\n  \n  \n  \n  \n  \n  Algorithms & applications - Solution of multiscale partial differential equations using wavelets.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Ivanov, O.\n\n\n  \n\n\n\n  Computers In Physics, 12(6): 548–555. November 1998.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker1998,\n  Title                    = {{A}lgorithms \\& applications - {S}olution of multiscale partial differential equations using wavelets},\n  Author                   = {{G}oedecker, {S}. and {I}vanov, {O}.},\n  Journal                  = {Computers In Physics},\n  Year                     = {1998},\n\n  Month                    = nov,\n  Number                   = {6},\n  Pages                    = {548--555},\n  Volume                   = {12},\n\n  Doi                      = {10.1063/1.168739}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Decay properties of the finite-temperature density matrix in metals.\n  \n  \n  \n\n\n  \n  Goedecker, S.\n\n\n  \n\n\n\n  Physical Review B, 58(7): 3501–3502. August 1998.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker1998a,\n  Title                    = {{D}ecay properties of the finite-temperature density matrix in metals},\n  Author                   = {{G}oedecker, {S}.},\n  Journal                  = {Physical Review B},\n  Year                     = {1998},\n\n  Month                    = aug,\n  Number                   = {7},\n  Pages                    = {3501--3502},\n  Volume                   = {58},\n\n  Doi                      = {10.1103/PhysRevB.58.3501},\n  File                     = {:Goedecker1998a.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Linear scaling solution of the Coulomb problem using wavelets.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Ivanov, O. V.\n\n\n  \n\n\n\n  Solid State Communications, 105(11): 665–669. March 1998.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker1998b,\n  Title                    = {{L}inear scaling solution of the {C}oulomb problem using wavelets},\n  Author                   = {{G}oedecker, {S}. and {I}vanov, {O}. {V}.},\n  Journal                  = {Solid State Communications},\n  Year                     = {1998},\n\n  Month                    = mar,\n  Number                   = {11},\n  Pages                    = {665--669},\n  Volume                   = {105},\n\n  Doi                      = {10.1016/S0038-1098(97)10241-1}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Natural orbital functional for the many-electron problem.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Umrigar, C. J.\n\n\n  \n\n\n\n  Physical Review Letters, 81(4): 866–869. July 1998.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
\n  
@Article{Goedecker1998c,\n  Title                    = {{N}atural orbital functional for the many-electron problem},\n  Author                   = {{G}oedecker, {S}. and {U}mrigar, {C}. {J}.},\n  Journal                  = {Physical Review Letters},\n  Year                     = {1998},\n\n  Month                    = jul,\n  Number                   = {4},\n  Pages                    = {866--869},\n  Volume                   = {81},\n\n  Doi                      = {10.1103/PhysRevLett.81.866},\n  File                     = {Published version:Goedecker1998c.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Wavelets and Their Application: For the Solution of Partial Differential Equations in Physics (Cahiers de physique, 4.).\n  \n  \n  \n\n\n  \n  Goedecker, S.\n\n\n  \n\n\n\n  Presses polytechniques et universitaires romandes,  1998.\n  \n\n\n\n
\n\n\n\n  \n\n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
\n  
@Book{Goedecker1998d,\n  Title                    = {{W}avelets and {T}heir {A}pplication: {F}or the {S}olution of {P}artial {D}ifferential {E}quations in {P}hysics ({C}ahiers de physique, 4.)},\n  Author                   = {{G}oedecker, {S}.},\n  Publisher                = {Presses polytechniques et universitaires romandes},\n  Year                     = {1998},\n\n  Comment                  = {out of print},\n  File                     = {:Goedecker1998d.pdf:PDF},\n  ISBN                     = {2880743982}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.\n  \n  \n  \n\n\n  \n  Hartwigsen, C.; Goedecker, S.;  and Hutter, J.\n\n\n  \n\n\n\n  Physical Review B, 58(7): 3641–3662. August 1998.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Hartwigsen1998,\n  Title                    = {{R}elativistic separable dual-space {G}aussian pseudopotentials from {H} to {R}n},\n  Author                   = {{H}artwigsen, {C}. and {G}oedecker, {S}. and {H}utter, {J}.},\n  Journal                  = {Physical Review B},\n  Year                     = {1998},\n\n  Month                    = aug,\n  Number                   = {7},\n  Pages                    = {3641--3662},\n  Volume                   = {58},\n\n  Doi                      = {10.1103/PhysRevB.58.3641},\n  File                     = {Published version:Hartwigsen1998.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Parallel O(N) tight-binding molecular dynamics of polyethylene and compressed methane.\n  \n  \n  \n\n\n  \n  Kress, J. D.; Goedecker, S.; Hoisie, A.; Wasserman, H.; Lubeck, O.; Collins, L. A.;  and Holian, B. L.\n\n\n  \n\n\n\n  Journal of Computer-Aided Materials Design, 5(2-3): 295–316.  1998.\n  \n\n\n\n
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@Article{Kress1998,\n  Title                    = {{P}arallel {O}({N}) tight-binding molecular dynamics of polyethylene and compressed methane},\n  Author                   = {{K}ress, {J}. {D}. and {G}oedecker, {S}. and {H}oisie, {A}. and {W}asserman, {H}. and {L}ubeck, {O}. and {C}ollins, {L}. {A}. and {H}olian, {B}. {L}.},\n  Journal                  = {Journal of Computer-Aided Materials Design},\n  Year                     = {1998},\n  Number                   = {2-3},\n  Pages                    = {295--316},\n  Volume                   = {5},\n\n  Doi                      = {10.1023/A:1008637113920}\n}\n\n
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\n       \n      1997\n      \n        \n        (2)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Critical assessment of the self-interaction-corrected local-density-functional method and its algorithmic implementation.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Umrigar, C. J.\n\n\n  \n\n\n\n  Physical Review A, 55(3): 1765–1771. March 1997.\n  \n\n\n\n
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@Article{Goedecker1997,\n  Title                    = {{C}ritical assessment of the self-interaction-corrected local-density-functional method and its algorithmic implementation},\n  Author                   = {{G}oedecker, {S}. and {U}mrigar, {C}. {J}.},\n  Journal                  = {Physical Review A},\n  Year                     = {1997},\n\n  Month                    = mar,\n  Number                   = {3},\n  Pages                    = {1765--1771},\n  Volume                   = {55},\n\n  Doi                      = {10.1103/PhysRevA.55.1765},\n  File                     = {Published version:Goedecker1997.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Fast radix 2, 3, 4, and 5 kernels for fast Fourier transformations on computers with overlapping multiply-add instructions.\n  \n  \n  \n\n\n  \n  Goedecker, S.\n\n\n  \n\n\n\n  Siam Journal On Scientific Computing, 18(6): 1605–1611. November 1997.\n  \n\n\n\n
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@Article{Goedecker1997a,\n  Title                    = {{F}ast radix 2, 3, 4, and 5 kernels for fast {F}ourier transformations on computers with overlapping multiply-add instructions},\n  Author                   = {{G}oedecker, {S}.},\n  Journal                  = {Siam Journal On Scientific Computing},\n  Year                     = {1997},\n\n  Month                    = nov,\n  Number                   = {6},\n  Pages                    = {1605--1611},\n  Volume                   = {18},\n\n  Doi                      = {10.1137/S1064827595281940},\n  File                     = {Published version:Goedecker1997a.pdf:PDF}\n}\n\n
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\n       \n      1996\n      \n        \n        (1)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Separable dual-space Gaussian pseudopotentials.\n  \n  \n  \n\n\n  \n  Goedecker, S.; Teter, M.;  and Hutter, J.\n\n\n  \n\n\n\n  Physical Review B, 54(3): 1703–1710. July 1996.\n  \n\n\n\n
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@Article{Goedecker1996,\n  Title                    = {{S}eparable dual-space {G}aussian pseudopotentials},\n  Author                   = {{G}oedecker, {S}. and {T}eter, {M}. and {H}utter, {J}.},\n  Journal                  = {Physical Review B},\n  Year                     = {1996},\n\n  Month                    = jul,\n  Number                   = {3},\n  Pages                    = {1703--1710},\n  Volume                   = {54},\n\n  Doi                      = {10.1103/PhysRevB.54.1703},\n  File                     = {Published version:Goedecker1996.pdf:PDF}\n}\n\n
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\n       \n      1995\n      \n        \n        (2)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Low-complexity Algorithms For Electronic-structure Calculations.\n  \n  \n  \n\n\n  \n  Goedecker, S.\n\n\n  \n\n\n\n  Journal of Computational Physics, 118(2): 261–268. May 1995.\n  \n\n\n\n
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@Article{Goedecker1995,\n  Title                    = {{L}ow-complexity {A}lgorithms {F}or {E}lectronic-structure {C}alculations},\n  Author                   = {{G}oedecker, {S}.},\n  Journal                  = {Journal of Computational Physics},\n  Year                     = {1995},\n\n  Month                    = may,\n  Number                   = {2},\n  Pages                    = {261--268},\n  Volume                   = {118},\n\n  Doi                      = {10.1006/jcph.1995.1097}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Tight-binding Electronic-structure Calculations and Tight-binding Molecular-dynamics With Localized Orbitals.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Teter, M.\n\n\n  \n\n\n\n  Physical Review B, 51(15): 9455–9464. April 1995.\n  \n\n\n\n
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@Article{Goedecker1995a,\n  Title                    = {{T}ight-binding {E}lectronic-structure {C}alculations and {T}ight-binding {M}olecular-dynamics {W}ith {L}ocalized {O}rbitals},\n  Author                   = {{G}oedecker, {S}. and {T}eter, {M}.},\n  Journal                  = {Physical Review B},\n  Year                     = {1995},\n\n  Month                    = apr,\n  Number                   = {15},\n  Pages                    = {9455--9464},\n  Volume                   = {51},\n\n  Doi                      = {10.1103/PhysRevB.51.9455},\n  File                     = {Published version:Goedecker1995a.pdf:PDF}\n}\n\n
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\n       \n      1994\n      \n        \n        (4)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Efficient Iterative Diagonalization of Separable Pseudopotential Hamiltonians.\n  \n  \n  \n\n\n  \n  Goedecker, S.\n\n\n  \n\n\n\n  Philosophical Magazine B-physics of Condensed Matter Statistical Mechanics Electronic Optical and Magnetic Properties, 70(2): 305–308. August 1994.\n  \n\n\n\n
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@Article{Goedecker1994,\n  Title                    = {{E}fficient {I}terative {D}iagonalization of {S}eparable {P}seudopotential {H}amiltonians},\n  Author                   = {{G}oedecker, {S}.},\n  Journal                  = {Philosophical Magazine B-physics of Condensed Matter Statistical Mechanics Electronic Optical and Magnetic Properties},\n  Year                     = {1994},\n\n  Month                    = aug,\n  Number                   = {2},\n  Pages                    = {305--308},\n  Volume                   = {70},\n\n  Doi                      = {10.1080/01418639408241808}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Efficient Linear Scaling Algorithm For Tight-binding Molecular-dynamics.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Colombo, L.\n\n\n  \n\n\n\n  Physical Review Letters, 73(1): 122–125. July 1994.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker1994a,\n  Title                    = {{E}fficient {L}inear {S}caling {A}lgorithm {F}or {T}ight-binding {M}olecular-dynamics},\n  Author                   = {{G}oedecker, {S}. and {C}olombo, {L}.},\n  Journal                  = {Physical Review Letters},\n  Year                     = {1994},\n\n  Month                    = jul,\n  Number                   = {1},\n  Pages                    = {122--125},\n  Volume                   = {73},\n\n  Doi                      = {10.1103/PhysRevLett.73.122},\n  File                     = {Published version:Goedecker1994a.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Remark On Algorithms To Find Roots of Polynomials.\n  \n  \n  \n\n\n  \n  Goedecker, S.\n\n\n  \n\n\n\n  Siam Journal On Scientific Computing, 15(5): 1059–1063. September 1994.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker1994b,\n  Title                    = {{R}emark {O}n {A}lgorithms {T}o {F}ind {R}oots of {P}olynomials},\n  Author                   = {{G}oedecker, {S}.},\n  Journal                  = {Siam Journal On Scientific Computing},\n  Year                     = {1994},\n\n  Month                    = sep,\n  Number                   = {5},\n  Pages                    = {1059--1063},\n  Volume                   = {15},\n\n  Doi                      = {10.1137/0915064}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Tight binding molecular dynamics.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Colombo, L.\n\n\n  \n\n\n\n  Proceedings Supercomputing '94 (Cat. No.94CH34819),IEEE Comput. Soc.; ACM; SIAM.  1994.\n  \n\n\n\n
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@Article{Goedecker1994c,\n  Title                    = {{T}ight binding molecular dynamics},\n  Author                   = {{G}oedecker, {S}. and {C}olombo, {L}.},\n  Journal                  = {Proceedings Supercomputing '94 (Cat. No.94CH34819)},\n  Year                     = {1994},\n  Pages                    = {IEEE Comput. Soc.; ACM; SIAM},\n\n  Doi                      = {10.1109/SUPERC.1994.344331}\n}\n\n
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\n       \n      1993\n      \n        \n        (3)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Integral-representation of the Fermi Distribution and Its Applications In Electronic-structure Calculations.\n  \n  \n  \n\n\n  \n  Goedecker, S.\n\n\n  \n\n\n\n  Physical Review B, 48(23): 17573–17575. December 1993.\n  \n\n\n\n
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@Article{Goedecker1993,\n  Title                    = {{I}ntegral-representation of the {F}ermi {D}istribution and {I}ts {A}pplications {I}n {E}lectronic-structure {C}alculations},\n  Author                   = {{G}oedecker, {S}.},\n  Journal                  = {Physical Review B},\n  Year                     = {1993},\n\n  Month                    = dec,\n  Number                   = {23},\n  Pages                    = {17573--17575},\n  Volume                   = {48},\n\n  Doi                      = {10.1103/PhysRevB.48.17573},\n  File                     = {Published version:Goedecker1993.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Rotating A 3-dimensional Array In An Optimal Position For Vector Processing - Case-study For A 3-dimensional Fast Fourier-transform.\n  \n  \n  \n\n\n  \n  Goedecker, S.\n\n\n  \n\n\n\n  Computer Physics Communications, 76(3): 294–300. August 1993.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker1993a,\n  Title                    = {{R}otating {A} 3-dimensional {A}rray {I}n {A}n {O}ptimal {P}osition {F}or {V}ector {P}rocessing - {C}ase-study {F}or {A} 3-dimensional {F}ast {F}ourier-transform},\n  Author                   = {{G}oedecker, {S}.},\n  Journal                  = {Computer Physics Communications},\n  Year                     = {1993},\n\n  Month                    = aug,\n  Number                   = {3},\n  Pages                    = {294--300},\n  Volume                   = {76},\n\n  Doi                      = {10.1016/0010-4655(93)90057-J}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Treatment of Semicore States In the Linearized Augmented-plane-wave Method and Other Linearized Electronic-structure Methods.\n  \n  \n  \n\n\n  \n  Goedecker, S.\n\n\n  \n\n\n\n  Physical Review B, 47(15): 9881–9883. April 1993.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker1993b,\n  Title                    = {{T}reatment of {S}emicore {S}tates {I}n the {L}inearized {A}ugmented-plane-wave {M}ethod and {O}ther {L}inearized {E}lectronic-structure {M}ethods},\n  Author                   = {{G}oedecker, {S}.},\n  Journal                  = {Physical Review B},\n  Year                     = {1993},\n\n  Month                    = apr,\n  Number                   = {15},\n  Pages                    = {9881--9883},\n  Volume                   = {47},\n\n  Doi                      = {10.1103/PhysRevB.47.9881},\n  File                     = {:Goedecker1993b.pdf:PDF}\n}\n\n
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\n       \n      1992\n      \n        \n        (2)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Operator Approach In the Linearized Augmented-plane-wave Method - Efficient Electronic-structure Calculations Including Forces.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Maschke, K.\n\n\n  \n\n\n\n  Physical Review B, 45(4): 1597–1604. January 1992.\n  \n\n\n\n
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@Article{Goedecker1992,\n  Title                    = {{O}perator {A}pproach {I}n the {L}inearized {A}ugmented-plane-wave {M}ethod - {E}fficient {E}lectronic-structure {C}alculations {I}ncluding {F}orces},\n  Author                   = {{G}oedecker, {S}. and {M}aschke, {K}.},\n  Journal                  = {Physical Review B},\n  Year                     = {1992},\n\n  Month                    = jan,\n  Number                   = {4},\n  Pages                    = {1597--1604},\n  Volume                   = {45},\n\n  Doi                      = {10.1103/PhysRevB.45.1597},\n  File                     = {Published version:Goedecker1992.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Transferability of Pseudopotentials.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Maschke, K.\n\n\n  \n\n\n\n  Physical Review A, 45(1): 88–93. January 1992.\n  \n\n\n\n
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@Article{Goedecker1992a,\n  Title                    = {{T}ransferability of {P}seudopotentials},\n  Author                   = {{G}oedecker, {S}. and {M}aschke, {K}.},\n  Journal                  = {Physical Review A},\n  Year                     = {1992},\n\n  Month                    = jan,\n  Number                   = {1},\n  Pages                    = {88--93},\n  Volume                   = {45},\n\n  Doi                      = {10.1103/PhysRevA.45.88},\n  File                     = {Published version:Goedecker1992a.pdf:PDF}\n}\n\n
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\n       \n      1991\n      \n        \n        (1)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Criterion For A Good Variational Wave-function - Comment.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Maschke, K.\n\n\n  \n\n\n\n  Physical Review B, 44(18): 10365–10366. November 1991.\n  \n\n\n\n
\n\n\n\n  \n\n  \n  \n    doi\n   \n  \n\n  \n  link\n   \n  \n\n  bibtex\n    \n\n  \n\n  \n\n  \n  \n  \n  \n  \n  \n  \n\n   \n  \n  \n\n\n\n
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@Article{Goedecker1991,\n  Title                    = {{C}riterion {F}or {A} {G}ood {V}ariational {W}ave-function - {C}omment},\n  Author                   = {{G}oedecker, {S}. and {M}aschke, {K}.},\n  Journal                  = {Physical Review B},\n  Year                     = {1991},\n\n  Month                    = nov,\n  Number                   = {18},\n  Pages                    = {10365--10366},\n  Volume                   = {44},\n\n  Doi                      = {10.1103/PhysRevB.44.10365},\n  File                     = {:Goedecker1991.pdf:PDF}\n}\n\n
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\n       \n      1990\n      \n        \n        (2)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Alternative Approach To Separable 1st-principles Pseudopotentials.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Maschke, K.\n\n\n  \n\n\n\n  Physical Review B, 42(14): 8858–8863. November 1990.\n  \n\n\n\n
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@Article{Goedecker1990,\n  Title                    = {{A}lternative {A}pproach {T}o {S}eparable 1st-principles {P}seudopotentials},\n  Author                   = {{G}oedecker, {S}. and {M}aschke, {K}.},\n  Journal                  = {Physical Review B},\n  Year                     = {1990},\n\n  Month                    = nov,\n  Number                   = {14},\n  Pages                    = {8858--8863},\n  Volume                   = {42},\n\n  Doi                      = {10.1103/PhysRevB.42.8858},\n  File                     = {:Goedecker1990.pdf:PDF}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Fast Iterative Diagonalization of Nonlocal Pseudopotential Hamiltonians Using the Fast Fourier Transformation.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Maschke, K.\n\n\n  \n\n\n\n  Physical Review B, 41(5): 3230–3231. February 1990.\n  \n\n\n\n
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@Article{Goedecker1990a,\n  Title                    = {{F}ast {I}terative {D}iagonalization of {N}onlocal {P}seudopotential {H}amiltonians {U}sing the {F}ast {F}ourier {T}ransformation},\n  Author                   = {{G}oedecker, {S}. and {M}aschke, {K}.},\n  Journal                  = {Physical Review B},\n  Year                     = {1990},\n\n  Month                    = feb,\n  Number                   = {5},\n  Pages                    = {3230--3231},\n  Volume                   = {41},\n\n  Doi                      = {10.1103/PhysRevB.41.3230},\n  File                     = {:Goedecker1990a.pdf:PDF}\n}\n\n
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\n       \n      1988\n      \n        \n        (2)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Nonlinear Recombination and Diffusion In Amorphous-semiconductor Films.\n  \n  \n  \n\n\n  \n  Goedecker, S.;  and Maschke, K.\n\n\n  \n\n\n\n  Helvetica Physica Acta, 61(1-2): 144–147. February 1988.\n  \n\n\n\n
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@Article{Goedecker1988,\n  Title                    = {{N}onlinear {R}ecombination and {D}iffusion {I}n {A}morphous-semiconductor {F}ilms},\n  Author                   = {{G}oedecker, {S}. and {M}aschke, {K}.},\n  Journal                  = {Helvetica Physica Acta},\n  Year                     = {1988},\n\n  Month                    = feb,\n  Number                   = {1-2},\n  Pages                    = {144--147},\n  Volume                   = {61}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Carrier diffusion and drift in a-Si:H Schottky barrier devices.\n  \n  \n  \n\n\n  \n  Schwarz, R.; Asenov, A. M.; Goedecker, S.;  and Chitate, E.\n\n\n  \n\n\n\n  Eighth E.C. Photovoltaic Solar Energy Conference. Proceedings of the International Conference (EUR 11780),Int. Solar Energy Soc.  1988.\n  \n\n\n\n
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@Article{Schwarz1988,\n  Title                    = {{C}arrier diffusion and drift in a-{S}i:{H} {S}chottky barrier devices},\n  Author                   = {{S}chwarz, {R}. and {A}senov, {A}. {M}. and {G}oedecker, {S}. and {C}hitate, {E}.},\n  Journal                  = {Eighth E.C. Photovoltaic Solar Energy Conference. Proceedings of the International Conference (EUR 11780)},\n  Year                     = {1988},\n  Pages                    = {Int. Solar Energy Soc}\n}\n\n
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\n       \n      1987\n      \n        \n        (2)\n        \n      \n    
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\n  \n\n  \n  \n  \n  \n  \n  Measurement of Surface Photovoltage In High-rate Deposited A-si-h Films and Comparison With Photothermal Deflection Spectroscopy and Conductivity Data.\n  \n  \n  \n\n\n  \n  Schwarz, R.; Goedecker, S.; Muschik, T.; Wyrsch, N.; Shah, A. V.;  and Curtins, H.\n\n\n  \n\n\n\n  Journal of Non-crystalline Solids, 97-8: 759–762. December 1987.\n  \n\n\n\n
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@Article{Schwarz1987,\n  Title                    = {{M}easurement of {S}urface {P}hotovoltage {I}n {H}igh-rate {D}eposited {A}-si-h {F}ilms and {C}omparison {W}ith {P}hotothermal {D}eflection {S}pectroscopy and {C}onductivity {D}ata},\n  Author                   = {{S}chwarz, {R}. and {G}oedecker, {S}. and {M}uschik, {T}. and {W}yrsch, {N}. and {S}hah, {A}. {V}. and {C}urtins, {H}.},\n  Journal                  = {Journal of Non-crystalline Solids},\n  Year                     = {1987},\n\n  Month                    = dec,\n  Pages                    = {759--762},\n  Volume                   = {97-8},\n\n  Doi                      = {10.1016/0022-3093(87)90179-7}\n}\n\n
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\n  \n\n  \n  \n  \n  \n  \n  Temperature dependence of optical properties and minority carrier diffusion length in a-SiGe:H,F.\n  \n  \n  \n\n\n  \n  Schwarz, R.; Dietrich, K.; Goedecker, S.; Kolodzey, J.; Solobodin, D.;  and Wagner, S.\n\n\n  \n\n\n\n  Amorphous Silicon Semiconductors - Pure and Hydrogenated. Symposium,Mater. Res. Soc..  1987.\n  \n\n\n\n
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@Article{Schwarz1987a,\n  Title                    = {{T}emperature dependence of optical properties and minority carrier diffusion length in a-{S}i{G}e:{H},{F}},\n  Author                   = {{S}chwarz, {R}. and {D}ietrich, {K}. and {G}oedecker, {S}. and {K}olodzey, {J}. and {S}olobodin, {D}. and {W}agner, {S}.},\n  Journal                  = {Amorphous Silicon Semiconductors - Pure and Hydrogenated. Symposium},\n  Year                     = {1987},\n  Pages                    = {Mater. Res. Soc.}\n}\n\n
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