The geometric minimum action method for computing minimum energy paths

Eric Vanden-Eijnden; Matthias Heymann

doi:10.1063/1.2833040

The geometric minimum action method for computing minimum energy paths

Eric Vanden-Eijnden, Matthias Heymann

Mathematics

Research output: Contribution to journal › Article › peer-review

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.

Original language	English (US)
Article number	061103
Journal	Journal of Chemical Physics
Volume	128
Issue number	6
DOIs	https://doi.org/10.1063/1.2833040
State	Published - 2008

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.2833040

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The geometric minimum action method for computing minimum energy paths

Abstract

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