Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions

Ahren W. Jasper, Samuel N. Stechmann, Donald G Truhlar

Research output: Contribution to journalArticle

116 Scopus citations

Abstract

A modification of Tully's fewest-switches (TFS) trajectory surface-hopping algorithm (also called molecular dynamics with quantum transitions), known as the fewest-switches with time uncertainty (FSTU) method, was presented. The self-consistency of the fewest-switches algorithm was improved by FSTU method. Testing of the FSTU method was done using a set of 12 three-body, two-state test cases that were designed to provide sensitive tests of methods for treating weakly coupled highly quantal systems. The examination provided a challenging test of methods for correcting the problem of frustrated hopping.

Original languageEnglish (US)
Pages (from-to)5424-5431
Number of pages8
JournalJournal of Chemical Physics
Volume116
Issue number13
DOIs
StatePublished - Apr 1 2002

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