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Prefactor-free forward-backward semiclassical dynamics
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
2003-09-01
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
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
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.
语种英语
WOS记录号WOS:000220867200008
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被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138369
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
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Yan, YA,Shao, J. Prefactor-free forward-backward semiclassical dynamics[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2003,2(3):419-437.
APA Yan, YA,&Shao, J.(2003).Prefactor-free forward-backward semiclassical dynamics.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2(3),419-437.
MLA Yan, YA,et al."Prefactor-free forward-backward semiclassical dynamics".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 2.3(2003):419-437.
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