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Accelerated dynamics and transition state theory.

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mercredi 01 févr. 2017

I will present multiscale in time algorithms which are used in molecular simulation in order to bridge the gap between the atomistic timescale and the macroscopic timescale. More precisely, I will describe the parallel replica algorithm and its mathematical analysis using the notion of quasi stationary distribution. I will also explain how this notion can be used to justify the construction of jump processes starting from the overdamped Langevin dynamics, using transition state theory and Eyring-Kramers formulas for the rates.