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Lattice-switch Monte Carlo method: Application to soft potentials

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)036710/1-036710/12
JournalPhysical Review E - Statistical, Nonlinear and Soft Matter Physics
Volume65
Issue number3
Publication statusPublished - 2002

Abstract

The lattice-switch Monte Carlo method, recently introduced and applied in the context of hard spheres, is extended to particles interacting through a soft potential. The method utilizes a transformation that switches between configurations of two different crystalline structures, allowing the phase space of both structures to be explored in a single simulation and the difference between their free energies to be determined directly. We apply the method to determine the fcc-hcp crystalline phase behavior of the classical Lennard-Jones solid. ©2002 The American Physical Society.

ID: 11410719