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Some remarks on preconditioning molecular dynamics
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AlRachid, H., Mones, Letif and Ortner, Christoph (2018) Some remarks on preconditioning molecular dynamics. SMAI Journal of Computational Mathematics, 4 . pp. 57-80. doi:10.5802/smai-jcm.29 ISSN 2426-8399.
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Official URL: https://doi.org/10.5802/smai-jcm.29
Abstract
We consider a Preconditioned Overdamped Langevin algorithm that does not alter the invariant distribution (up to controllable discretisation errors) and ask whether preconditioning improves the standard model in terms of reducing the asymptotic variance and of accelerating convergence to equilibrium. We present a detailed study of the dependence of the asymptotic variance on preconditioning in some elementary toy models related to molecular simulation. Our theoretical results are supported by numerical simulations.
| Item Type: | Journal Article | ||||||
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| Subjects: | Q Science > QA Mathematics Q Science > QP Physiology |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Mathematics | ||||||
| Library of Congress Subject Headings (LCSH): | Molecular dynamics -- Mathematical models, Central limit theorem, Langevin equations | ||||||
| Journal or Publication Title: | SMAI Journal of Computational Mathematics | ||||||
| Publisher: | Société de Mathématiques Appliquées et Industrielles | ||||||
| ISSN: | 2426-8399 | ||||||
| Official Date: | 2018 | ||||||
| Dates: |
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| Volume: | 4 | ||||||
| Page Range: | pp. 57-80 | ||||||
| DOI: | 10.5802/smai-jcm.29 | ||||||
| Status: | Peer Reviewed | ||||||
| Publication Status: | Published | ||||||
| Access rights to Published version: | Open Access (Creative Commons) | ||||||
| Date of first compliant deposit: | 15 January 2018 | ||||||
| Date of first compliant Open Access: | 5 June 2018 | ||||||
| RIOXX Funder/Project Grant: |
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