Document Type

Article

Date of Original Version

11-27-2012

DOI

10.1063/1.4765060

Abstract

In the present paper we identify a rigorous property of a number of tempering-based Monte Carlo sampling methods, including parallel tempering as well as partial and infinite swapping. Based on this property we develop a variety of performance measures for such rare-event sampling methods that are broadly applicable, informative, and straightforward to implement. We illustrate the use of these performance measures with a series of applications involving the equilibrium properties of simple Lennard-Jones clusters, applications for which the performance levels of partial and infinite swapping approaches are found to be higher than those of conventional parallel tempering.

Publisher Statement

© 2012 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 Doll, J. D., Nuria Plattner, David L. Freeman, Yufei Liui and Paukl Dupuis. ʺRare-Event Sampling: Occupation-Based Performance Measures for Parallel Tempering and Infinite Swapping Monte Carlo Methods.ʺ Journal of Chemical Physics. 137(20):#204112. November 28, 2012. 12p. and may be found at http://dx.doi.org/10.1063/1.4765060

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