String Method for the Study of Rare Events

Preprint

25 May 2002

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/0205527

Abstract

We present a new and efficient method for computing the transition pathways, free energy barriers, and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings, i.e. smooth curves with intrinsic parametrization whose dynamics takes them to the most probable transition path between two metastable regions in the configuration space. Free energy barriers and transition rates can then be determined by standard umbrella sampling technique around the string. Applications to Lennard-Jones cluster rearrangement and thermally induced switching of a magnetic film are presented.

Keywords

CONFIGURATION SPACE
PROBABLE TRANSITION
TRANSITION RATES
ENERGY BARRIERS
STRING METHOD
RARE EVENTS
METASTABLE
SMOOTH

All Related Versions

Version 1, 2002-05-25, ArXiv
Published version: Physical Review B, 66 (5), 052301.

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