Generalized Bulgac-Kusnezov methods for sampling of the Gibbs-Boltzmann measure

Phys Rev E Stat Nonlin Soft Matter Phys. 2010 Feb;81(2 Pt 2):026703. doi: 10.1103/PhysRevE.81.026703. Epub 2010 Feb 12.

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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Models, Theoretical*
  • Statistical Distributions*
  • Stochastic Processes