Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics

Michael D. Hack, Amanda M. Wensmann, Donald G Truhlar, M. Ben-Nun, Todd J. Martínez

Research output: Contribution to journalArticlepeer-review

125 Scopus citations

Abstract

The study of any electronically nonadiabetic system larger than three atoms and two electronic states was conducted. The study involved combining classical mechanics and quantum mechanics. Calculations employing full multiple spawning method (FMS-M) or minimal FMS for electronically nondiabatic quantum dynamics using three model potential energy matrices with different strengths and ranges for the diabetic coupling were presented. Three general methods: the trajectory surface hopping(TSH), semiclassical Ehrenfest method and continous surface switching methods were used. It was found that FMS-M method is most approximate of the FMS family of methods and has an important advantage over TSH.

Original languageEnglish (US)
Pages (from-to)1172-1186
Number of pages15
JournalJournal of Chemical Physics
Volume115
Issue number3
DOIs
StatePublished - Jul 15 2001

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