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 - 2006
Externally publishedYes

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Wave functions
wave functions
transition probabilities
interactions
Scattering
scattering

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

An analysis of the accuracy of an initial value representation surface hopping wave function in the interaction and asymptotic regions. / Sergeev, Alexey; Herman, Michael F.

In: Journal of Chemical Physics, Vol. 125, No. 2, 024107, 2006.

Research output: Contribution to journalArticle

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