Topological methods for searching barriers and reaction paths

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 that reaction times be large compared to the microscopic time, irrespective of the origin--energetic, entropic, cooperative--...

Full description

Saved in:
Bibliographic Details
Published in:Physical review letters 2003-10, Vol.91 (18), p.188302-188302, Article 188302
Main Authors: Tănase-Nicola, Sorin, Kurchan, Jorge
Format: Article
Language:English
Subjects:
Condensed Matter
Physics
Statistical Mechanics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 that reaction times be large compared to the microscopic time, irrespective of the origin--energetic, entropic, cooperative--of the time scale 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.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.91.188302