Molecular dynamics algorithm for multiple time scales: Systems with disparate masses

Abstract

A frequently encountered problem in molecular dynamics is how to treat the long times that are required to simulate condensed systems consisting of mixtures of light and heavy particles. Standard methods require the choice of time step sufficiently small to guarantee stable solution for the low mass component with the consequence that these simulations require a very large number of central processing unit cycles to treat the relaxation of the heavier component. In this note, we present a new method that allows one to use a time step appropriate for the heavy particles. This method uses a similar idea to numerical analytical propogator algorithm, an algorithm we invented to treat high frequency oscillators interacting with low frequency baths and is based on a choice of a reference system for the light particle motions. The method is applied to the case of a liquid containing 864 Lennard-Jones spheres, 824 of these particles having a mass, M = 100 and 40 spheres picked at random have a mass m = 1. It is shown that molecular dynamics using the new algorithm runs seven to ten times faster than standard methods and this approach as well as suitable generalizations should be very useful for future simulations of quantum and classical condensed matter systems. © 1991 American Institute of Physics.