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题名: Systematic improvement of initial value representations of the semiclassical propagator
作者: Pollak, E;  Shao, JS
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2003-09-18
DOI: 10.1021/jp030098e
卷: 107, 期:37, 页:7112-7117
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: A systematic method is developed to obtain increasingly accurate semiclassical initial value representation (IVR) approximations to the exact quantum propagator. The main result is a series of correction terms of increasing order in a "correction operator", which describes the difference between the exact evolution equation and the equation obeyed by the semiclassical propagator. Each term in the series involves only phase space integrals of classical trajectories and is therefore, in principle, amenable to numerical computation. The properties of the "correction operator" are studied for three different representations of the semiclassical propagator. For initial times, we find that the propagator suggested recently by Baranger et al. is superior to a thawed Gaussian propagator or the Herman-Kluk propagator.
关键词[WOS]: INFLUENCE FUNCTIONALS ;  DYNAMICS ;  TIME ;  MECHANICS
语种: 英语
WOS记录号: WOS:000185344800008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138304
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.Weizmann Inst Sci, Dept Chem Phys, IL-76100 Rehovot, Israel
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Pollak, E,Shao, JS. Systematic improvement of initial value representations of the semiclassical propagator[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2003,107(37):7112-7117.
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