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Caveats of mean first-passage time methods applied to the crystallization transition: Effects of non-Markovianity
Swetlana Jungblut1, Christoph Dellago1
1Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Wien, Austria.
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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