University of Surrey

Test tubes in the lab Research in the ATI Dance Research

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.


Download (725kB)


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
Divisions : Faculty of Engineering and Physical Sciences > Mathematics
Authors :
Reich, Sebastian
Date : 1 May 1999
DOI : 10.1006/jcph.1998.6142
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.
Depositing User : Mr Adam Field
Date Deposited : 27 May 2010 14:40
Last Modified : 31 Oct 2017 14:01

Actions (login required)

View Item View Item


Downloads per month over past year

Information about this web site

© The University of Surrey, Guildford, Surrey, GU2 7XH, United Kingdom.
+44 (0)1483 300800