Operator splitting algorithm for isokinetic SLLOD molecular dynamics

We apply an operator splitting method to develop a simulation algorithm that has complete analytical solutions for the Gaussian thermostated SLLOD equations of motion [D. J. Evans and G. P. Morriss, Phys. Rev. A 30, 1528 (1984)] for a system under shear. This leads to a homogeneous algorithm for per...

Full description

Bibliographic Details

Published in:	The Journal of chemical physics Vol. 122; no. 9; p. 094114
Main Authors:	Pan, Guoai, Ely, James F, McCabe, Clare, Isbister, Dennis J
Format:	Journal Article
Language:	English
Published:	United States 01.03.2005
ISSN:	0021-9606
Online Access:	Get more information
Tags:	Add Tag No Tags, Be the first to tag this record!