Linearized path integral approach for calculating nonadiabatic time correlation functions.
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.
Bonella
Sara
S
Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, MA 02215, USA.
Montemayor
Daniel
D
Coker
David F
DF
D001703:Biophysics / Q000379:methods*; D002621:Chemistry / Q000379:methods; D006358:Hot Temperature; D015233:Models, Statistical; D008962:Models, Theoretical; D013995:Time; D013997:Time Factors