Evaluation of quantum correlation functions from classical data: Anharmonic models.
The previously introduced method of evaluating quantum mechanical time correlation functions using as input only classical simulation data is generalized and applied to two anharmonic model systems, as a further test. The quantum correction approach utilizes the relation between a general quantum correlation function and its classical analog. For the tested models, we obtain numerical results of nonlinear correlation functions with comparable accuracy to that of the centroid molecular dynamics method, although the present method is much simpler to implement and not limited to real valued quantum correlation functions.
Kim
Hyojoon
H
Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6, Canada. hkim@chem.utoronto.ca
Rossky
Peter J
PJ