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题名: Prefactor-free forward-backward semiclassical dynamics
作者: Yan, YA;  Shao, J
关键词: semiclassical approximation ;  Van Vleck propagator ;  initial value representation ;  Herman-Kluk propagator ;  forward-backward semiclassical dynamics
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2003-09-01
卷: 2, 期:3, 页:419-437
收录类别: SCI
文章类型: Review
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Within a differential expression of the Heisenberg operator, the forward and backward evolution can be joined together along a closed time contour. This manipulation leads to a dramatic cancellation of oscillations due to the two individual propagators in the Heisenberg operator and the resulting forward-backward propagator is more tractable to semiclassical approximations. This article gives a detailed description of the forward-backward semiclassical dynamics (FBSD) formalism. The semiclassical propagators, especially those of the initial value representations (IVRs), are briefly discussed. The derivation of the FBSD based on the Herman-Kluk propagator is reviewed. Different FBSD formulations with other semiclassical IVRs are worked out and numerical calculations show that they are also capable of describing quantum dynamics semiquantitatively and all display accuracy similar to the classical Wigner method.
关键词[WOS]: INITIAL-VALUE REPRESENTATION ;  MOYAL QUANTUM-MECHANICS ;  TRANSITION-STATE THEORY ;  PHASE-SPACE DESCRIPTION ;  TIME EVOLUTION ;  PERTURBATION EXPANSION ;  INFLUENCE FUNCTIONALS ;  INTERACTION PICTURE ;  WAVE MECHANICS ;  SYSTEMS
语种: 英语
WOS记录号: WOS:000220867200008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138369
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Yan, YA,Shao, J. Prefactor-free forward-backward semiclassical dynamics[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2003,2(3):419-437.
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