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Linearized path integral approach for calculating nonadiabatic time correlation functions.

Authors :
Bonella S
Montemayor D
Coker DF
Source :
Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2005 May 10; Vol. 102 (19), pp. 6715-9. Date of Electronic Publication: 2005 Apr 04.
Publication Year :
2005

Abstract

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.

Details

Language :
English
ISSN :
0027-8424
Volume :
102
Issue :
19
Database :
MEDLINE
Journal :
Proceedings of the National Academy of Sciences of the United States of America
Publication Type :
Academic Journal
Accession number :
15809429
Full Text :
https://doi.org/10.1073/pnas.0408326102