DOI: 10.1063/1.467682. Computer simulation of solid C60 using multiple time-step algorithms

Computer simulation of solid C60 using multiple time-step algorithms

10.1063/1.467682

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Procacci, P., & Berne, B. J. (1994). Computer simulation of solid C60 using multiple time-step algorithms. The Journal of Chemical Physics, 101(3), 2421â2431.

Authors 2

Piero Procacci (first)
B. J. Berne (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:02 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 8:03 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 2:20 a.m.)
Issued	31 years, 1 month ago (Aug. 1, 1994)
Published	31 years, 1 month ago (Aug. 1, 1994)
Published Print	31 years, 1 month ago (Aug. 1, 1994)

Funders 0

None

BibTeX

@article{Procacci_1994, title={Computer simulation of solid C60 using multiple time-step algorithms}, volume={101}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.467682}, DOI={10.1063/1.467682}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Procacci, Piero and Berne, B. J.}, year={1994}, month=aug, pages={2421–2431} }

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