Topological methods for searching barriers and reaction paths

Details Topological methods for searching barriers and reaction paths Topological methods for searching barriers and reaction paths

2003-02-21

arxiv.org/abs/cond-mat/0302448v1

Phys.Rev.Lett. 91 (2003) 188302

Physics

Condensed Matter

Statistical Mechanics

4 pages, 4 figures, RevTex4

Scientific paper

10.1103/PhysRevLett.91.188302

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.

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