Topological methods for searching barriers and reaction paths
Statistical Mechanics
2009-11-10 v1 High Energy Physics - Theory
Chaotic Dynamics
Abstract
We present a family of algorithms for the fast determination of reaction paths and barriers in phase space and the computation of the corresponding rates. The method requires the reaction times be large compared to the microscopic time, irrespective of the origin - energetic, entropic, cooperative - of the timescale separation. It lends itself to temperature cycling as in simulated annealing and to activation-relaxation routines. The dynamics is ultimately based on supersymmetry methods used years ago to derive Morse theory. Thus, the formalism automatically incorporates all relevant topological information.
Cite
@article{arxiv.cond-mat/0302448,
title = {Topological methods for searching barriers and reaction paths},
author = {Sorin Tanase-Nicola and Jorge Kurchan},
journal= {arXiv preprint arXiv:cond-mat/0302448},
year = {2009}
}
Comments
4 pages, 4 figures, RevTex4