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arXiv · 1710.01919

Caveats of mean first-passage time methods applied to the crystallization transition: effects of non-Markovianity

S. Jungblut·C. Dellago
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Abstract

Using the crystallization transition in a Lennard-Jones fluid as example, we show that mean first-passage time based methods may underestimate the reaction rates. We trace the reason of this deficiency back to the non-Markovian character of the dynamics caused by the projection to a poorly chosen reaction coordinate. The non-Markovianity of the dynamics becomes apparent in the behavior of the recurrence times.

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S. Jungblut, C. Dellago. 2017-10-05. Caveats of mean first-passage time methods applied to the crystallization transition: effects of non-Markovianity. https://doi.org/10.1063/1.4907364

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