Virial-bias monte carlo methods efficient sampling in the (T, p, n) ensemble

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Abstract

A new sampling technique is proposed for the isothermal-isobaric (T, P, N) ensemble Monte Carlo computer simulation. The new method selects the volume perturbations by using the partial derivative of the volume with respect to the internal energy. Test calculations on the Lennard-Jones fluid show significant improvements over the conventionally used method.

Original languageEnglish
Pages (from-to)1075-1082
Number of pages8
JournalMolecular Physics
Volume48
Issue number5
DOIs
StatePublished - Apr 1983
Externally publishedYes

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