Finite temperature correlation functions via forward-backward semiclassical dynamics

被引：44

作者：

Jezek, E ^{[1
]}

Makri, N ^{[1
]}

机构：

[1] Univ Illinois, Sch Chem Sci, Urbana, IL 61801 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 12期

关键词：

D O I：

10.1021/jp003838h

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：

The Forward-backward semiclassical treatment of ensemble averaged quantities is combined with a discretized path integral description of the Boltzmann operator describing the initial density. We present a practical Monte Carlo methodology for calculating time-dependent expectation values and time correlation functions, applicable to polyatomic systems.

引用

收藏

页码：2851 / 2857

页数：7

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