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 language | English |
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Article number | 061116 |
Journal | Physical Review E - Statistical, Nonlinear, and Soft Matter Physics |
Volume | 84 |
Issue number | 6 |
DOIs | |
State | Published - Dec 9 2011 |