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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

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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
Subjects: Q Science > QA Mathematics
Q Science > QP Physiology
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:
DateEvent
2018Published
13 January 2018Accepted
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:
Project/Grant IDRIOXX Funder NameFunder ID
UNSPECIFIEDEuropean Research Councilhttp://viaf.org/viaf/130022607
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