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Hybrid quantum/classical modeling of material systems : the learn on the fly molecular dynamics scheme
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Moras, Gianpietro, Choudhury, Rathin, Kermode, James R., Csanyi, Gabor, Payne, Mike C. and De Vita, Alessandro (2010) Hybrid quantum/classical modeling of material systems : the learn on the fly molecular dynamics scheme. In: Dumitrica, Traian , (ed.) Trends in Computational Nanomechanics : Transcending Length and Time Scales. Springer, pp. 1-23. ISBN 9781402097843
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Official URL: http://dx.doi.org/10.1007/978-1-4020-9785-0_1
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
Item Type: | Book Item | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||
Journal or Publication Title: | Trends Comput. Nanomechanics Transcending Length Time Scales | ||||
Publisher: | Springer | ||||
ISBN: | 9781402097843 | ||||
Book Title: | Trends in Computational Nanomechanics : Transcending Length and Time Scales | ||||
Editor: | Dumitrica, Traian | ||||
Official Date: | 9 November 2010 | ||||
Dates: |
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Volume: | Volume 9 | ||||
Page Range: | pp. 1-23 | ||||
DOI: | 10.1007/978-1-4020-9785-0_1 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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