A Log-Derivative Formulation of the Prefactor for the Semiclassical Herman-Kluk Propagator

A log-derivative formulation of the prefactor term appearing in the semiclassical Herman−Kluk propagator is presented. The resulting new expression is found in practice to avoid the branch cut problem which has hampered previous formulations. The enhanced performance of the log-derivative version of...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2000-11, Vol.104 (45), p.10321-10327
Main Authors: Gelabert, Ricard, Giménez, Xavier, Thoss, Michael, Wang, Haobin, Miller, William H
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A log-derivative formulation of the prefactor term appearing in the semiclassical Herman−Kluk propagator is presented. The resulting new expression is found in practice to avoid the branch cut problem which has hampered previous formulations. The enhanced performance of the log-derivative version of the prefactor has been confirmed by testing it on several one- and two-dimensional model problems. This log-derivative algorithm is also incorporated in the forward−backward initial value representation and applied to a model of the double-slit diffraction problem.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp0012451