@incollection{wrap64453,
          volume = {Volume 9},
           month = {November},
          author = {Gianpietro Moras and Rathin Choudhury and James R. Kermode and Gabor Csanyi and Mike C. Payne and Alessandro De Vita},
       booktitle = {Trends in Computational Nanomechanics : Transcending Length and Time Scales},
          editor = {Traian  Dumitrica},
           title = {Hybrid quantum/classical modeling of material systems : the learn on the fly molecular dynamics scheme},
       publisher = {Springer},
            year = {2010},
         journal = {Trends Comput. Nanomechanics Transcending Length Time Scales},
           pages = {1--23},
             url = {https://wrap.warwick.ac.uk/64453/},
        abstract = {The atomistic simulation of many processes in materials involves large-size model systems where different levels of complexity need to be described simultaneously. While accurate quantum mechanical simulations of large-size systems are usually not affordable, less computationally intensive classical models are not suitable for the description of many chemical processes. Hybrid (quantum/classical) modelling schemes are required in these circumstances. Here, we describe the ?Learn on the fly? (LOTF) hybrid molecular dynamics scheme. Some technical aspects of this technique are illustrated through a series of examples of its applications to multiscale processes in silicon
}
}

{"_id":"FeHwAz2f5usmkAXWB","bibbaseid":"moras-choudhury-kermode-csanyi-payne-vita-hybridquantumclassicalmodelingofmaterialsystemsthelearnontheflymoleculardynamicsscheme-2010","author_short":["Moras, G.","Choudhury, R.","Kermode, J. R.","Csanyi, G.","Payne, M. C.","Vita, A. D."],"bibdata":{"bibtype":"incollection","type":"incollection","volume":"Volume 9","month":"November","author":[{"firstnames":["Gianpietro"],"propositions":[],"lastnames":["Moras"],"suffixes":[]},{"firstnames":["Rathin"],"propositions":[],"lastnames":["Choudhury"],"suffixes":[]},{"firstnames":["James","R."],"propositions":[],"lastnames":["Kermode"],"suffixes":[]},{"firstnames":["Gabor"],"propositions":[],"lastnames":["Csanyi"],"suffixes":[]},{"firstnames":["Mike","C."],"propositions":[],"lastnames":["Payne"],"suffixes":[]},{"firstnames":["Alessandro","De"],"propositions":[],"lastnames":["Vita"],"suffixes":[]}],"booktitle":"Trends in Computational Nanomechanics : Transcending Length and Time Scales","editor":[{"firstnames":["Traian"],"propositions":[],"lastnames":["Dumitrica"],"suffixes":[]}],"title":"Hybrid quantum/classical modeling of material systems : the learn on the fly molecular dynamics scheme","publisher":"Springer","year":"2010","journal":"Trends Comput. Nanomechanics Transcending Length Time Scales","pages":"1–23","url":"https://wrap.warwick.ac.uk/64453/","abstract":"The atomistic simulation of many processes in materials involves large-size model systems where different levels of complexity need to be described simultaneously. While accurate quantum mechanical simulations of large-size systems are usually not affordable, less computationally intensive classical models are not suitable for the description of many chemical processes. Hybrid (quantum/classical) modelling schemes are required in these circumstances. Here, we describe the ?Learn on the fly? (LOTF) hybrid molecular dynamics scheme. Some technical aspects of this technique are illustrated through a series of examples of its applications to multiscale processes in silicon ","bibtex":"@incollection{wrap64453,\n volume = {Volume 9},\n month = {November},\n author = {Gianpietro Moras and Rathin Choudhury and James R. Kermode and Gabor Csanyi and Mike C. Payne and Alessandro De Vita},\n booktitle = {Trends in Computational Nanomechanics : Transcending Length and Time Scales},\n editor = {Traian Dumitrica},\n title = {Hybrid quantum/classical modeling of material systems : the learn on the fly molecular dynamics scheme},\n publisher = {Springer},\n year = {2010},\n journal = {Trends Comput. Nanomechanics Transcending Length Time Scales},\n pages = {1--23},\n url = {https://wrap.warwick.ac.uk/64453/},\n abstract = {The atomistic simulation of many processes in materials involves large-size model systems where different levels of complexity need to be described simultaneously. While accurate quantum mechanical simulations of large-size systems are usually not affordable, less computationally intensive classical models are not suitable for the description of many chemical processes. Hybrid (quantum/classical) modelling schemes are required in these circumstances. Here, we describe the ?Learn on the fly? (LOTF) hybrid molecular dynamics scheme. Some technical aspects of this technique are illustrated through a series of examples of its applications to multiscale processes in silicon\r\n}\n}\n\n","author_short":["Moras, G.","Choudhury, R.","Kermode, J. R.","Csanyi, G.","Payne, M. C.","Vita, A. D."],"editor_short":["Dumitrica, T."],"key":"wrap64453","id":"wrap64453","bibbaseid":"moras-choudhury-kermode-csanyi-payne-vita-hybridquantumclassicalmodelingofmaterialsystemsthelearnontheflymoleculardynamicsscheme-2010","role":"author","urls":{"Paper":"https://wrap.warwick.ac.uk/64453/"},"metadata":{"authorlinks":{}}},"bibtype":"incollection","biburl":"http://wrap.warwick.ac.uk/cgi/exportview/author_id/39508/BibTeX/39508.bib","dataSources":["mPSAr4TqWJWGXCQrN"],"keywords":[],"search_terms":["hybrid","quantum","classical","modeling","material","systems","learn","fly","molecular","dynamics","scheme","moras","choudhury","kermode","csanyi","payne","vita"],"title":"Hybrid quantum/classical modeling of material systems : the learn on the fly molecular dynamics scheme","year":2010}