A natural decay of mixing algorithm for non-Born-Oppenheimer trajectories

M. D. Hack, D. G. Truhlar

Research output: Contribution to journalArticlepeer-review

85 Scopus citations

Abstract

The decoherence effects were introduced into the semiclassical Ehrenfest self-consistent potential method using the natural decay of mixing (NDM) method. The NDM method involves only a single variable that serves as both the weight of an electronic state and its electronic population. The method is used in the fields of quantum measurement and hybrid quantum/classical algorithms for the dynamics of complex systems.

Original languageEnglish (US)
Pages (from-to)9305-9314
Number of pages10
JournalJournal of Chemical Physics
Volume114
Issue number21
DOIs
StatePublished - Jun 1 2001

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