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American Physical Society, Physical Review Letters, 22(92)

DOI: 10.1103/physrevlett.92.220601

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Mayer Sampling: Calculation of Cluster Integrals using Free-Energy Perturbation Methods

Journal article published in 2004 by Jayant K. Singh ORCID, David A. Kofke
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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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.