Display options
Cite
Jungblut S, Dellago C. Caveats of mean first-passage time methods applied to the crystallization transition: Effects of non-Markovianity. J Chem Phys. 2015;142(6):064103doi: 10.1063/1.4907364.
Jungblut, S., & Dellago, C. (2015). Caveats of mean first-passage time methods applied to the crystallization transition: Effects of non-Markovianity. The Journal of chemical physics, 142(6), 064103. https://doi.org/10.1063/1.4907364
Jungblut, Swetlana, and Dellago, Christoph. "Caveats of mean first-passage time methods applied to the crystallization transition: Effects of non-Markovianity." The Journal of chemical physics vol. 142,6 (2015): 064103. doi: https://doi.org/10.1063/1.4907364
Jungblut S, Dellago C. Caveats of mean first-passage time methods applied to the crystallization transition: Effects of non-Markovianity. J Chem Phys. 2015 Feb 14;142(6):064103. doi: 10.1063/1.4907364. PMID: 25681883.
Copy Download .nbib Format: NLM
Share it on

J Chem Phys. 2015 Feb 14;142(6):064103. doi: 10.1063/1.4907364.

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

The Journal of chemical physics

Swetlana Jungblut, Christoph Dellago

Affiliations

  1. Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Wien, Austria.

PMID: 25681883 DOI: 10.1063/1.4907364

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.

Publication Types