Building a better Nosé dynamics:
improved methods for molecular sampling and dynamics

Canonical ensemble molecular simulations are typically performed using either a stochastic or dynamical formalism which mimics exchange of heat to a surrounding particle system. In both types of models the assumption of a simplified bath structure limits the usefulness of the formalism for molecular simulations. In this talk, I will describe some enhanced dynamical thermostatting models and simulation algorithms for classical molecular and disordered magnetic systems aimed at improving sampling efficiency.

Ben Leimkuhler

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