| Literature DB >> 15809429 |
Sara Bonella1, Daniel Montemayor, David F Coker.
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.Mesh:
Year: 2005 PMID: 15809429 PMCID: PMC1100750 DOI: 10.1073/pnas.0408326102
Source DB: PubMed Journal: Proc Natl Acad Sci U S A ISSN: 0027-8424 Impact factor: 11.205