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How to combine quantum Boltzmann statistics with classical mechanics

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Here I obtain Ring Polymer Molecular Dynamics (RPMD) from the exact quantum time evolution, resolving the apparent dichotomy that this method is very accurate at calculating reaction rates and diffusion, yet has been claimed to be “ad hoc” since its invention in 2004. To achieve this I show how one can derive a classical mechanics which conserves the quantum Boltzmann distribution, and how sensible approximations to this elegant but computationally painful theory lead not only to RPMD but also Centroid Molecular Dynamics and Thermostatted RPMD .

This talk is part of the Theoretical Chemistry Informal Seminars series.

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