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题名: SOLVING THE SINGLE LAYER MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK EQUATION IN SECOND QUANTIZATION REPRESENTATION BASED ON A DECOMPOSITION OF THE OVERALL FOCK SPACE
作者: Li, Wenliang1;  Wenwu, X.1;  Keli, H.1
关键词: Electron-electron correlations ;  multi-layer MCTDHF ;  second quantization representation ;  multi-electron dynamics
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2013-02-01
DOI: 10.1142/S0219633612501052
卷: 12, 期:1
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Very recently, the multilayer multiconfiguration time-dependent Hartree (MCTDH) method based on a decomposition of the overall Fock space in second quantization representation was proposed [Wang H, Thoss M, J Chem Phys 131:024114, 2009], and they have presented demonstrative numerical example on vibrationally coupled electron transport. Followed by the thinking, the strategies of the implement of the theory to deal with multielectron dynamics with consideration coulomb interaction were discussed in detail. Some demonstrative calculations have been carried out by using the single layer MCTDHF method. The influences of the different choice way of initial condition, such as the species of basis function, the type of decomposition of the full Fock space, the choice of the spin orbitals, the number of the single particle function and so on, on the imaginary time propagation are mainly studied. The bridge between the generalized theory and the calculation application has been set up.
关键词[WOS]: PROPAGATING WAVEPACKETS ;  MULTIPHOTON IONIZATION ;  DYNAMICS ;  SYSTEMS
语种: 英语
WOS记录号: WOS:000316955200013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137561
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Li, Wenliang,Wenwu, X.,Keli, H.. SOLVING THE SINGLE LAYER MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK EQUATION IN SECOND QUANTIZATION REPRESENTATION BASED ON A DECOMPOSITION OF THE OVERALL FOCK SPACE[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2013,12(1).
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