Generalized Bulgac-Kusnezov Methods for Sampling of the Gibbs-Boltzmann Measure

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Abstract

A wide family of methods is described for sampling in the canonical ensemble. The Bulgac-Kusnezov method is generalized to include a more complicated coupling structure and stochastic perturbations. It is shown that a controlled fluctuation of the potential surface or force field in a molecular model may be used as part of a sampling method (instead of the more standard friction or driving term). Numerical experiments demonstrate that the family includes methods that are effective for recovering canonical averages.
Original languageEnglish
Article number026703
Number of pages7
JournalPhysical Review E - Statistical, Nonlinear and Soft Matter Physics
Volume81
DOIs
Publication statusPublished - 2010

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