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.
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.
|Divisions :||Faculty of Engineering and Physical Sciences > Mathematics|
|Date :||1 May 1999|
|Identification Number :||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 :||23 Sep 2013 18:33|
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