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QM/MM methods for crystalline defects. Part 2 : Consistent energy and force-mixing

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Chen, Huajie and Ortner, Christoph (2017) QM/MM methods for crystalline defects. Part 2 : Consistent energy and force-mixing. Multiscale Modeling & Simulation, 15 (1). pp. 184-214. doi:10.1137/15M1041250

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Official URL: http://dx.doi.org/10.1137/15M1041250

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Abstract

We develop and analyze QM/MM (quantum/classic) hybrid methods for crystalline defects within the context of the tight-binding model. QM/MM methods employ accurate quantum mechanics (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential molecular mechanics (MM) models to describe the crystalline bulk. We propose new energy-based and force-based QM/MM methods, building on two principles: (i) locality of the QM model; and (ii) constructing the MM model as an explicit and controllable approximation of the QM model. This approach enables us to rigorously establish convergence rates in terms of the size of the QM region.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Q Science > QP Physiology
Divisions: Faculty of Science > Mathematics
Library of Congress Subject Headings (LCSH): Quantum theory -- Mathematical models, Molecular dynamics -- Mathematical models
Journal or Publication Title: Multiscale Modeling & Simulation
Publisher: World Scientific Publishing Co. Pte. Ltd.
ISSN: 1540-3459
Official Date: 24 January 2017
Dates:
DateEvent
24 January 2017Published
16 November 2016Accepted
24 September 2015Submitted
Volume: 15
Number: 1
Page Range: pp. 184-214
DOI: 10.1137/15M1041250
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: European Research Council (ERC), Engineering and Physical Sciences Research Council (EPSRC), Leverhulme Trust (LT)
Grant number: Starting Grant 335120 (ERC), EP/J021377/1 (EPSRC)
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