Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method

Shikha Nangia, Ahren W. Jasper, Thomas F. Miller, Donald G. Truhlar

Research output: Contribution to journalArticle

49 Scopus citations

Abstract

Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions is discussed. Trajectory surface hopping (TSH) calculations are used for the purpose. The efficiency of army ant algorithm, which is a form of rare event sampling, is controlled by an input parameter. Atom-diatom scattering calculations on a model system, to demonstrate the efficiency of the army ants algorithm are also performed.

Original languageEnglish (US)
Pages (from-to)3586-3597
Number of pages12
JournalJournal of Chemical Physics
Volume120
Issue number8
DOIs
StatePublished - Feb 22 2004
Externally publishedYes

ASJC Scopus subject areas

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

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