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SOLVING THE SINGLE LAYER MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK EQUATION IN SECOND QUANTIZATION REPRESENTATION BASED ON A DECOMPOSITION OF THE OVERALL FOCK SPACE
Li, Wenliang; Wenwu, X.; Keli, H.
关键词Electron-electron Correlations Multi-layer Mctdhf Second Quantization Representation Multi-electron Dynamics
刊名JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
2013-02-01
DOI10.1142/S0219633612501052
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
关键词[WOS]PROPAGATING WAVEPACKETS ; MULTIPHOTON IONIZATION ; DYNAMICS ; SYSTEMS
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.
语种英语
WOS记录号WOS:000316955200013
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137610
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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).
APA Li, Wenliang,Wenwu, X.,&Keli, H..(2013).SOLVING THE SINGLE LAYER MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK EQUATION IN SECOND QUANTIZATION REPRESENTATION BASED ON A DECOMPOSITION OF THE OVERALL FOCK SPACE.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,12(1).
MLA Li, Wenliang,et al."SOLVING THE SINGLE LAYER MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK EQUATION IN SECOND QUANTIZATION REPRESENTATION BASED ON A DECOMPOSITION OF THE OVERALL FOCK SPACE".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 12.1(2013).
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