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

Autor(en)

Swetlana Jungblut, Christoph Dellago

Abstrakt

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(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

Journal of Chemical Physics

Band

142

Anzahl der Seiten

6

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.4907364

Publikationsdatum

02-2015

Peer-reviewed

Ja

ÖFOS 2012

103036 Theoretische Physik, 103015 Kondensierte Materie, 103029 Statistische Physik

Schlagwörter

ASJC Scopus Sachgebiete

Allgemeine Physik und Astronomie, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/845d5054-8391-43b1-b558-7925d19fbafb