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We describe an alternative method for performing isothermal-isobaric Monte Carlo simulations of crystalline solids. This method uses thermodynamics to estimate appropriate scaling of coordinates relative to their nominal lattice sites in order to increase the probability of acceptance of volume changes. We test this coordinate scaling with three systems: hard spheres, Lennard-Jones spheres, and hard dumbbells. In all cases, we find that the move allows for both a larger step size and faster convergence of calculated properties, in comparison to the conventional algorithm. The improvement is more dramatic for hard potentials, where compressing the system using the conventional algorithm (even a small amount) will almost always cause an overlap.

Algorithm for constant-pressure Monte Carlo simulation of crystalline solids