PMID: 15245206Jul 13, 2004Paper

Mayer sampling: calculation of cluster integrals using free-energy perturbation methods

Physical Review Letters
Jayant K Singh, David A Kofke

Abstract

Free-energy simulation methods are applied toward the calculation of cluster integrals that appear in diagrammatic methods of statistical mechanics. In this approach, Monte Carlo sampling is performed on a number of molecules equal to the order of the integral, and configurations are weighted according to the absolute value of the integrand. An umbrella-sampling average yields the value of the cluster integral in reference to a known integral. Virial coefficients, up to the sixth for the Lennard-Jones model and the fifth for the SPCE model of water, are calculated as a demonstration.

Citations

Sep 18, 2007·The Journal of Chemical Physics·Joonas MerikantoHanna Vehkamäki
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