TITLE

Computer simulation of solid C60 using multiple time-step algorithms

AUTHOR(S)
Procacci, Piero; Berne, B. J.
PUB. DATE
August 1994
SOURCE
Journal of Chemical Physics;8/1/1994, Vol. 101 Issue 3, p2421
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The reversible reference system propagator algorithm (r-RESPA), based on a Trotter factorization of the classical propagator, is tested in a molecular dynamics simulation of solid C60. We show how, with an appropriate subdivision of the interaction potential and with a careful balancing of the integration parameters, one can adopt large time steps and impressively efficient r-RESPA integrators which yield the same dynamics obtained by means of the small time-step Verlet algorithm. The results presented here show that the use of r-RESPA integrators speeds up the simulation by a factor of between 20–40 with respect to the standard Verlet algorithms.
ACCESSION #
7610080

 

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