Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics

Yuri L. Volobuev, Michael D. Hack, Maria S. Topaler, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

109 Scopus citations

Abstract

A variant of the time-dependent self-consistent-field method is presented for electronically nonadiabatic collisions. Called continuous surface switching, the algorithm involves a self-consistent potential trajectory surface switching approach that combines the advantages of the trajectory surface hopping approach and the Ehrenfest classical path self-consistent potential approach without their relative disadvantages. The method is illustrated for three multidimensional cases by quantum mechanical scattering calculations by a linear algebraic variational method.

Original languageEnglish (US)
Pages (from-to)9716-9726
Number of pages11
JournalJournal of Chemical Physics
Volume112
Issue number22
DOIs
StatePublished - 2000

Bibliographical note

Copyright:
Copyright 2004 Elsevier Science B.V., Amsterdam. All rights reserved.

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