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Self-referential Monte Carlo method for calculating the free energy of crystalline solids

Sweatman, M.B. (2005) Self-referential Monte Carlo method for calculating the free energy of crystalline solids. Physical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 72 (1). 016711-016718. ISSN 1063-651X

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Abstract

A self-referential Monte Carlo method is described for calculating the free energy of crystalline solids. All Monte Carlo methods for the free energy of classical crystalline solids calculate the free-energy difference between a state whose free energy can be calculated relatively easily and the state of interest. Previously published methods employ either a simple model crystal, such as the Einstein crystal, or a fluid as the reference state. The self-referential method employs a radically different reference state; it is the crystalline solid of interest but with a different number of unit cells. So it calculates the free-energy difference between two crystals, differing only in their size. The aim of this work is to demonstrate this approach by application to some simple systems, namely, the face centered cubic hard sphere and Lennard-Jones crystals. However, it can potentially be applied to arbitrary crystals in both bulk and confined environments, and ultimately it could also be very efficient.