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
- General Physics and Astronomy, Physical and Theoretical Chemistry
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/845d5054-8391-43b1-b558-7925d19fbafb