Phase Switch Monte Carlo

摘要

Phase Switch Monte Carlo is a general simulation approach for sampling the disjoint configuration spaces associated with coexisting phases within a single simulation. The method employs biased sampling techniques to enhance the probabilities of gateway states (in each phase) which are such that a global switch to the other phase can be implemented. Equilibrium coexistence parameters can be determined directly; statistical uncertainties prescribed transparently; and finite-size effects quantified systematically. The method is particular useful in cases where one or both of the coexisting phases is a solid. In this article we describe the principles underlying the method and provide some implementation details. We then briefly survey two of its applications to date: solid-solid transitions in Lennard-Jonesium and the freezing of hard spheres.