Rational Construction of Stochastic Numerical Methods for Molecular Sampling

  title={Rational Construction of Stochastic Numerical Methods for Molecular Sampling},
  author={Benedict J. Leimkuhler and Charles Matthews},
In this article, we focus on the sampling of the configurational Gibbs-Boltzmann distribution, that is, the calculation of averages of functions of the position coordinates of a molecular N-body system modelled at constant temperature. Using the Baker-Campbell-Hausdorff expansion, we compare Langevin dynamics integrators in terms of their invariant distributions and demonstrate a superconvergence property of a certain method in the high friction limit; this method, moreover, can be reduced to a… CONTINUE READING
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