Linearized path integral approach for calculating nonadiabatic time correlation functions

Sara Bonella, Daniel Montemayor, David F. Coker

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We show that quantum time correlation functions including electronically nonadiabatic effects can be computed by using an approach in which their path integral expression is linearized in the difference between forward and backward nuclear paths while the electronic component of the amplitude, represented in the mapping formulation, can be computed exactly, leading to classical-like equations of motion for all degrees of freedom. The efficiency of this approach is demonstrated in some simple model applications.

Original languageEnglish (US)
Pages (from-to)6715-6719
Number of pages5
JournalProceedings of the National Academy of Sciences of the United States of America
Issue number19
StatePublished - May 10 2005
Externally publishedYes

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