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Sigma method for the microcanonical entropy or density of states
Phys. Rev. E 87, 054101 – Published 6 May, 2013
DOI: https://doi.org/10.1103/PhysRevE.87.054101
Abstract
We introduce a simple improvement on the method to calculate equilibrium entropy differences between classical energy levels proposed by Davis [S. Davis, Phys. Rev. E 84, 050101 (2011)]. We demonstrate that the modification is superior to the original whenever the energy levels are sufficiently closely spaced or whenever the microcanonical averaging needed in the method is carried out by importance sampling Monte Carlo. We also point out the necessary adjustments if Davis's method (improved or not) is to be used with molecular dynamics simulations.
Article Text
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- For the sake of notational simplicity, we consider only the Monte Carlo probability distribution here. The argument is completely analogous in the molecular dynamics case.
- This analysis does hence not apply to the question of which sigma function is the most efficient in molecular dynamics.