A log-derivative formulation of the prefactor for the semiclassical Herman-Kluk propagator

被引：54

作者：

Gelabert, R ^{[1
]}

Giménez, X ^{[1
]}

Thoss, M ^{[1
]}

Wang, HB ^{[1
]}

Miller, WH ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2000年 / 104卷 / 45期

关键词：

D O I：

10.1021/jp0012451

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：10321 / 10327

页数：7