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Rare-event sampling: occupation-based performance measures for parallel tempering and infinite swapping Monte Carlo
J D Doll1, Nuria Plattner, David L Freeman
1Department of Chemistry, Brown University, Providence, Rhode Island 02912, USA.
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.
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