@article{Shang2011,
abstract = {We present an efficient O(N) implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals (NAOs). NAOs of valence electrons are fitted with gaussian-type orbitals, which is convenient for the calculation of electron repulsion integrals and the construction of Hartree-Fock exchange matrix elements. All other parts of Hamiltonian matrix elements are constructed directly with NAOs. The strict locality of NAOs is adopted as an efficient two-electron integral screening technique to speed up calculations.},
author = {Shang, Honghui and Li, Zhenyu and Yang, Jinlong},
doi = {10.1063/1.3610379},
file = {:C$\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Shang, Li, Yang - 2011 - Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals basis.pdf:pdf},
institution = {Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.},
issn = {0021-9606},
journal = {The Journal of Chemical Physics},
month = {jul},
number = {3},
pages = {034110},
pmid = {21786990},
title = {{Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening}},
url = {http://aip.scitation.org/doi/10.1063/1.3610379},
volume = {135},
year = {2011}
}

{"_id":"6aLPFpLmv7etaaCzL","bibbaseid":"shang-li-yang-implementationofscreenedhybriddensityfunctionalforperiodicsystemswithnumericalatomicorbitalsbasisfunctionfittingandintegralscreening-2011","downloads":0,"creationDate":"2015-07-27T09:31:49.685Z","title":"Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening","author_short":["Shang, H.","Li, Z.","Yang, J."],"year":2011,"bibtype":"article","biburl":"https://bibbase.org/f/rxmgC5ZwPjrBPCwT8/publication_2010-2022.bib","bibdata":{"bibtype":"article","type":"article","abstract":"We present an efficient O(N) implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals (NAOs). NAOs of valence electrons are fitted with gaussian-type orbitals, which is convenient for the calculation of electron repulsion integrals and the construction of Hartree-Fock exchange matrix elements. All other parts of Hamiltonian matrix elements are constructed directly with NAOs. The strict locality of NAOs is adopted as an efficient two-electron integral screening technique to speed up calculations.","author":[{"propositions":[],"lastnames":["Shang"],"firstnames":["Honghui"],"suffixes":[]},{"propositions":[],"lastnames":["Li"],"firstnames":["Zhenyu"],"suffixes":[]},{"propositions":[],"lastnames":["Yang"],"firstnames":["Jinlong"],"suffixes":[]}],"doi":"10.1063/1.3610379","file":":C$\\$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Shang, Li, Yang - 2011 - Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals basis.pdf:pdf","institution":"Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.","issn":"0021-9606","journal":"The Journal of Chemical Physics","month":"jul","number":"3","pages":"034110","pmid":"21786990","title":"Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening","url":"http://aip.scitation.org/doi/10.1063/1.3610379","volume":"135","year":"2011","bibtex":"@article{Shang2011,\nabstract = {We present an efficient O(N) implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals (NAOs). NAOs of valence electrons are fitted with gaussian-type orbitals, which is convenient for the calculation of electron repulsion integrals and the construction of Hartree-Fock exchange matrix elements. All other parts of Hamiltonian matrix elements are constructed directly with NAOs. The strict locality of NAOs is adopted as an efficient two-electron integral screening technique to speed up calculations.},\nauthor = {Shang, Honghui and Li, Zhenyu and Yang, Jinlong},\ndoi = {10.1063/1.3610379},\nfile = {:C$\\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Shang, Li, Yang - 2011 - Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals basis.pdf:pdf},\ninstitution = {Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.},\nissn = {0021-9606},\njournal = {The Journal of Chemical Physics},\nmonth = {jul},\nnumber = {3},\npages = {034110},\npmid = {21786990},\ntitle = {{Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening}},\nurl = {http://aip.scitation.org/doi/10.1063/1.3610379},\nvolume = {135},\nyear = {2011}\n}\n\n","author_short":["Shang, H.","Li, Z.","Yang, J."],"key":"Shang2011","id":"Shang2011","bibbaseid":"shang-li-yang-implementationofscreenedhybriddensityfunctionalforperiodicsystemswithnumericalatomicorbitalsbasisfunctionfittingandintegralscreening-2011","role":"author","urls":{"Paper":"http://aip.scitation.org/doi/10.1063/1.3610379"},"metadata":{"authorlinks":{"shang, h":"https://bibbase.org/show?bib=https://bibbase.org/f/rxmgC5ZwPjrBPCwT8/publication_2010-2022.bib"}},"downloads":0},"search_terms":["implementation","screened","hybrid","density","functional","periodic","systems","numerical","atomic","orbitals","basis","function","fitting","integral","screening","shang","li","yang"],"keywords":[],"authorIDs":["fN8ikMq5FjorZ8JQb"],"dataSources":["ya2CyA73rpZseyrZ8","ZQnZg4KzH24Xm5okQ","2252seNhipfTmjEBQ","uRC7qTgdgjYp52rwx","ip3orsyTWaDmn4rSF","EKd5Jwkp9dGrKqYfk"]}