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QM/MM methods for crystalline defects. Part 1 : Locality of the tight binding model
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Chen, Huajie and Ortner, Christoph (2016) QM/MM methods for crystalline defects. Part 1 : Locality of the tight binding model. Multiscale Modeling & Simulation, 14 (1). pp. 232-264. doi:10.1137/15M1022628 ISSN 1540-3459.
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Official URL: http://doi.org/10.1137/15M1022628
Abstract
The tight binding model is a minimal electronic structure model for molecular modeling and simulation. We show that for a finite temperature model, the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site whose influence on their environment decays exponentially. This result lays the foundation for a rigorous analysis of QM/MM coupling schemes.
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, Engineering and Medicine > 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: | 25 February 2016 | ||||||||
Dates: |
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Volume: | 14 | ||||||||
Number: | 1 | ||||||||
Page Range: | pp. 232-264 | ||||||||
DOI: | 10.1137/15M1022628 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Date of first compliant deposit: | 3 March 2017 | ||||||||
Date of first compliant Open Access: | 3 March 2017 | ||||||||
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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