Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2003-02-21
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.
Kurchan Jorge
Tanase-Nicola Sorin
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