The geometric minimum action method for computing minimum energy paths

Eric Vanden-Eijnden, Matthias Heymann

Research output: Contribution to journalArticle

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 languageEnglish (US)
Article number061103
JournalJournal of Chemical Physics
Volume128
Issue number6
DOIs
StatePublished - 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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