String Method for the Study of Rare Events

Details String Method for the Study of Rare Events String Method for the Study of Rare Events

2002-05-25

arxiv.org/abs/cond-mat/0205527v1

Physics

Condensed Matter

4 pages, 4 figures

Scientific paper

10.1103/PhysRevB.66.052301

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.

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