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Journal of Chemical Physics / Volume 118 / Issue 17 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 118, 7747 (2003); http://dx.doi.org/10.1063/1.1563597 (4 pages)

Monte Carlo simulations using sampling from an approximate potential

Lev D. Gelb

Department of Chemistry, Washington University in St. Louis, St. Louis, Missouri 63130

(Received 24 December 2002; accepted 3 February 2003)

A simulation algorithm is proposed in which the potential energy function used in a Monte Carlo simulation is replaced with one that is less expensive to evaluate, coupled with a correction step based on the difference between the two potentials. This can result in a substantial reduction in computational cost. A formal derivation of the appropriate sampling criteria is given, as well as estimates of the possible improvements in code performance. The method is demonstrated on the Lennard-Jones fluid at several state points, where speedups of as much as fourfold are achieved with negligible loss in precision. © 2003 American Institute of Physics.

© 2003 American Institute of Physics

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KEYWORDS and PACS

Keywords

Monte Carlo methods, digital simulation, Lennard-Jones potential

PACS

  • 61.43.Bn

    Structural modeling: serial-addition models, computer simulation

  • 61.20.Ja

    Computer simulation of liquid structure

  • 71.15.Pd

    Molecular dynamics calculations (Car-Parrinello) and other numerical simulations

  • 61.50.Ah

    Theory of crystal structure, crystal symmetry; calculations and modeling

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1563597

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    Q. Yan and J. J. de Pablo, J. Chem. Phys. 111, 9509 (1999)JCPSA6000111000021009509000001.

    N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953)JCPSA6000021000006001087000001.

    B. Mehlig, D. W. Heermann, and B. M. Forrest, Phys. Rev. B 45, 679 (1992).

    G. Orkoulas and A. Z. Panagiotopoulos, J. Chem. Phys. 110, 1581 (1999)JCPSA6000110000003001581000001.


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