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

M. D. Hack; D. G. Truhlar

doi:10.1063/1.1368388

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

M. D. Hack, D. G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

93 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 language	English (US)
Pages (from-to)	9305-9314
Number of pages	10
Journal	Journal of Chemical Physics
Volume	114
Issue number	21
DOIs	https://doi.org/10.1063/1.1368388
State	Published - Jun 1 2001

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10.1063/1.1368388

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

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