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Equilibrium thermodynamics from basin-sampling.

Bogdan TV, Wales DJ, Calvo F

University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, UK.

We present a "basin-sampling" approach for calculation of the potential energy density of states for classical statistical models. It combines a Wang-Landau-type uniform sampling of local minima and a novel approach for approximating the relative contributions from local minima in terms of the volumes of basins of attraction. We have employed basin-sampling to study phase changes in atomic clusters modeled by the Lennard-Jones potential and for ionic clusters. The approach proves to be efficient for systems involving broken ergodicity and has allowed us to calculate converged heat capacity curves for systems that could previously only be treated using the harmonic superposition approximation. Benchmarks are also provided by comparison with parallel tempering and Wang-Landau simulations, where these proved feasible.

Published 7 February 2006 in J Chem Phys, 124(4): 044102.
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