Exact Distributions from Molecular Dynamics

Ben Leimkuhler (University of Edinburgh)

Thursday 27th November, 2008 14:00-15:00 204

Abstract

Biomolecules and nanoscale materials require improved computational procedures for effective simulation. A typical challenge is the computation of thermomechanical or thermodynamic properties by direct evolution of a system of atoms in classical potentials followed by averaging over the trajectories. Numerical methods for molecular dynamics introduce bias which may be severe in practice. In this talk I will describe techniques to correct averages. In particular I will discuss techniques to eliminate discretization error in averages and a new type of hybrid Monte Carlo method that generates accurate sampling very near the stability (large stepsize) limit. This talk describes joint work with S. Bond (Illinois), E. Noorizadeh (Edinburgh), F. Theil (Warwick) and S. Reich (Potsdam).

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