Caveats of mean first-passage time methods applied to the crystallization transition

Author(s)
Swetlana Jungblut, Christoph Dellago
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.

Organisation(s)
Computational and Soft Matter Physics
Journal
Journal of Chemical Physics
Volume
142
No. of pages
6
ISSN
0021-9606
DOI
https://doi.org/10.1063/1.4907364
Publication date
02-2015
Peer reviewed
Yes
Austrian Fields of Science 2012
103036 Theoretical physics, 103015 Condensed matter, 103029 Statistical physics
Keywords
ASJC Scopus subject areas
Physics and Astronomy(all), Physical and Theoretical Chemistry
Portal url
https://ucris.univie.ac.at/portal/en/publications/caveats-of-mean-firstpassage-time-methods-applied-to-the-crystallization-transition(845d5054-8391-43b1-b558-7925d19fbafb).html