An analysis of the accuracy of an initial value representation surface hopping wave function in the interaction and asymptotic regions

Alexey Sergeev, Michael F. Herman

    Research output: Contribution to journalArticle

    3 Citations (Scopus)

    Abstract

    The behavior of an initial value representation surface hopping wave function is examined. Since this method is an initial value representation for the semiclassical solution of the time independent Schrödinger equation for nonadiabatic problems, it has computational advantages over the primitive surface hopping wave function. The primitive wave function has been shown to provide transition probabilities that accurately compare with quantum results for model problems. The analysis presented in this work shows that the multistate initial value representation surface hopping wave function should approach the primitive result in asymptotic regions and provide transition probabilities with the same level of accuracy for scattering problems as the primitive method.

    Original languageEnglish
    Article number024107
    JournalJournal of Chemical Physics
    Volume125
    Issue number2
    DOIs
    Publication statusPublished - 24 Jul 2006

    ASJC Scopus subject areas

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

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