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

  title={Generalized Bulgac-Kusnezov methods for sampling of the Gibbs-Boltzmann measure.},
  author={Benedict J. Leimkuhler},
  journal={Physical review. E, Statistical, nonlinear, and soft matter physics},
  volume={81 2 Pt 2},
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… CONTINUE READING

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