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The geometric minimum action method for computing minimum energy paths.

Authors :
Vanden-Eijnden, Eric
Heymann, Matthias
Source :
Journal of Chemical Physics. 2/14/2008, Vol. 128 Issue 6, p061103. 4p. 2 Graphs.
Publication Year :
2008

Abstract

An algorithm is proposed to calculate the minimum energy path (MEP). The algorithm is based on a variational formulation in which the MEP is characterized as the curve minimizing a certain functional. The algorithm performs this minimization using a preconditioned steepest-descent scheme with a reparametrization step to enforce a constraint on the curve parametrization. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
128
Issue :
6
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
30050323
Full Text :
https://doi.org/10.1063/1.2833040