An improved Monte Carlo method for direct calculation of the density of states

M. Scott Shell; Pablo G. Debenedetti; Athanassios Z. Panagiotopoulos

doi:10.1063/1.1615966

An improved Monte Carlo method for direct calculation of the density of states

M. Scott Shell, Pablo G. Debenedetti, Athanassios Z. Panagiotopoulos

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126 Scopus citations

Abstract

A method for calculation of the density of states of a system which combines the good statistical accuracy of transition matrix estimators with the rapid broad sampling of phase space generated by the Wang-Landau method is presented. This implementation requires only potential energy evaluations, and hence, is general to lattice and continuum systems. For the same reason and for the additional feature that the transition matrix presserves information from the complete simulation, the method is computationally efficient.

Original language	English (US)
Pages (from-to)	9406-9411
Number of pages	6
Journal	Journal of Chemical Physics
Volume	119
Issue number	18
DOIs	https://doi.org/10.1063/1.1615966
State	Published - Nov 8 2003

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1615966

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abstract = "A method for calculation of the density of states of a system which combines the good statistical accuracy of transition matrix estimators with the rapid broad sampling of phase space generated by the Wang-Landau method is presented. This implementation requires only potential energy evaluations, and hence, is general to lattice and continuum systems. For the same reason and for the additional feature that the transition matrix presserves information from the complete simulation, the method is computationally efficient.",

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AB - A method for calculation of the density of states of a system which combines the good statistical accuracy of transition matrix estimators with the rapid broad sampling of phase space generated by the Wang-Landau method is presented. This implementation requires only potential energy evaluations, and hence, is general to lattice and continuum systems. For the same reason and for the additional feature that the transition matrix presserves information from the complete simulation, the method is computationally efficient.

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An improved Monte Carlo method for direct calculation of the density of states

Abstract

All Science Journal Classification (ASJC) codes

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