Perturbation calculation of thermodynamic density of states

G. Brown, T. C. Schulthess, D. M. Nicholson, M. Eisenbach, G. M. Stocks

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Abstract

The density of states g is frequently used to calculate the temperature-dependent properties of a thermodynamic system. Here a derivation is given for calculating the warped density of states g *(E) resulting from the addition of a perturbation. The method is validated for a classical Heisenberg model of bcc Fe and the errors in the free energy are shown to be second order in the perturbation. Taking the perturbation to be the difference between a first-principles quantum-mechanical energy and a corresponding classical energy, this method can significantly reduce the computational effort required to calculate g) for quantum systems using the Wang-Landau approach.

Original languageEnglish
Article number061116
JournalPhysical Review E - Statistical, Nonlinear, and Soft Matter Physics
Volume84
Issue number6
DOIs
StatePublished - Dec 9 2011

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