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A Monte Carlo method for chemical potential determination in single and multiple occupancy crystals

EPL, no. 1 (2013): 10004

Cited by: 23|Views3

Abstract

We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free energy, with statistical uncertainties that are determined precisely and transparently. An extension to multiple occup...More

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