A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonlinear operators

Citation
Dr. Reichman et al., A Feynman path centroid dynamics approach for the computation of time correlation functions involving nonlinear operators, J CHEM PHYS, 113(3), 2000, pp. 919-929
Citations number
20
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
3
Year of publication
2000
Pages
919 - 929
Database
ISI
SICI code
0021-9606(20000715)113:3<919:AFPCDA>2.0.ZU;2-Q
Abstract
The centroid dynamics formalism is extended to the calculation of time corr elation functions of nonlinear operators. It is shown that centroid correla tion functions can be related to quantum mechanical ones via higher order K ubo-type transforms. A key step is the construction of the correlation func tions from a mixed classical/semiclassical centroid representation of the o perators. A general methodology is developed to relate these Kubo-type tran sforms to the desired quantum correlation functions. The approach is tested using a one-dimensional anharmonic potential for which the [x(2)x(2)(t)] a nd the [x(3)x(3)(t)] correlation functions are computed. Applications of th is new approach are also outlined. (C) 2000 American Institute of Physics. [S0021-9606(00)50827-7].