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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
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 | ||||||||
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| Subjects: | Q Science > QC Physics Q Science > QP Physiology |
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| 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: |
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| 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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