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Multiple Time Scales in Classical and Quantum–Classical Molecular Dynamics

Reich, Sebastian (1999) Multiple Time Scales in Classical and Quantum–Classical Molecular Dynamics Journal of Computational Physics, 151 (1). pp. 49-73. ISSN 00219991

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Abstract

The existence of multiple time scales in molecular dynamics poses interesting and challenging questions from an analytical as well as a numerical point of view. In this paper, we consider simplified models with two essential time scales and describe how these two time scales interact. The discussion focuses on classical molecular dynamics (CMD) with fast bond stretching and bending modes and the so-called quantum–classical molecular dynamics (QCMD) model where the quantum part provides the highly oscillatory solution components. The analytic results on the averaging over fast degrees of motion will also shed new light on the appropriate implementation of multiple-time-stepping algorithms for CMD and QCMD.

Item Type: Article
Additional Information: This is a pre-copy-editing, author-prepared, peer-reviewed PDF of an article published in Journal of Computational Physics, 151, 49-73. Click here to access the publisher's version. © 1999 Academic Press. All rights reserved.
Divisions: Faculty of Engineering and Physical Sciences > Mathematics
Depositing User: Mr Adam Field
Date Deposited: 27 May 2010 14:40
Last Modified: 23 Sep 2013 18:33
URI: http://epubs.surrey.ac.uk/id/eprint/1428

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