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

被引：162

作者：

Singh, JK ^{[1
]}

Kofke, DA ^{[1
]}

机构：

[1] SUNY Buffalo, Dept Chem & Biol Engn, Buffalo, NY 14260 USA

来源：

PHYSICAL REVIEW LETTERS | 2004年 / 92卷 / 22期

关键词：

D O I：

10.1103/PhysRevLett.92.220601

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页码：220601 / 1

页数：4

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