Document Type

Article

Date of Original Version

5-5-2008

DOI

10.1063/1.2907846

Abstract

The present paper explores a simple approach to the question of parallel tempering temperature selection.We argue that to optimize the performance of parallel tempering it is reasonable to require that the increase in entropy between successive temperatures be uniform over the entire ensemble. An estimate of the system’s heat capacity, obtained either from experiment, a preliminary simulation, or a suitable physical model, thus provides a means for generating the desired tempering ensemble. Applications to the two-dimensional Ising problem indicate that the resulting method is effective, simple to implement, and robust with respect to its sensitivity to the quality of the underlying heat capacity model.

Publisher Statement

© 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Sabo, Dubravko, Markus Meuwly, David L. Freeman and J. D. Doll. ʺA Constant Entropy Increase Model for the Selection of Parallel Tempering Ensembles.ʺ Journal of Chemical Physics. 128(17):174109. May 7, 2008. and may be found at http://dx.doi.org/10.1063/1.2907846

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