ICCAS OpenIR
Systematic improvement of initial value representations of the semiclassical propagator
Pollak, E; Shao, JS
2003-09-18
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume107Issue:37Pages:7112-7117
AbstractA 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.
DOI10.1021/jp030098e
Indexed BySCI
Language英语
WOS IDWOS:000185344800008
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:51[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/80688
Collection中国科学院化学研究所
Corresponding AuthorPollak, E
Affiliation1.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
GB/T 7714
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.
APA Pollak, E,&Shao, JS.(2003).Systematic improvement of initial value representations of the semiclassical propagator.JOURNAL OF PHYSICAL CHEMISTRY A,107(37),7112-7117.
MLA Pollak, E,et al."Systematic improvement of initial value representations of the semiclassical propagator".JOURNAL OF PHYSICAL CHEMISTRY A 107.37(2003):7112-7117.
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