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Constant-Uncertainty Molecular Dynamics - A New Method for Approximating Quantum Dynamics?

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First Year PhD Report

Constant-uncertainty molecular dynamics (CUMD) has been proposed as a “simple and efficient” method in which quantum effects can be incorporated into classical molecular dynamics simulations. The method has been shown to give better results than ring-polymer molecular dynamics (RPMD) for one-dimensional test systems. In this talk I analyse the method, discuss the problems that arise from it and consider the potential use of the first step of the method (momenta rescaling of RPMD beads).

This talk is part of the Theory - Chemistry Research Interest Group series.

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