DICP OpenIR
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.
KeywordElectron-electron Correlations Multi-layer Mctdhf Second Quantization Representation Multi-electron Dynamics
Source PublicationJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
2013-02-01
DOI10.1142/S0219633612501052
Volume12Issue:1
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordPROPAGATING WAVEPACKETS ; MULTIPHOTON IONIZATION ; DYNAMICS ; SYSTEMS
AbstractVery 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.
Language英语
WOS IDWOS:000316955200013
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137610
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Li, Wenliang]'s Articles
[Wenwu, X.]'s Articles
[Keli, H.]'s Articles
Baidu academic
Similar articles in Baidu academic
[Li, Wenliang]'s Articles
[Wenwu, X.]'s Articles
[Keli, H.]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Li, Wenliang]'s Articles
[Wenwu, X.]'s Articles
[Keli, H.]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.