SOLVING THE SINGLE LAYER MULTICONFIGURATION TIME-DEPENDENT HARTREE-FOCK EQUATION IN SECOND QUANTIZATION REPRESENTATION BASED ON A DECOMPOSITION OF THE OVERALL FOCK SPACE
文献类型：期刊论文
| 作者 | Li, Wenliang; Wenwu, X.; Keli, H. |
| 刊名 | journal of theoretical & computational chemistry
 |
| 出版日期 | 2013-02-01 |
| 卷号 | 12期号:1 |
| 关键词 | Electron-electron correlations multi-layer MCTDHF second quantization representation multi-electron dynamics |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000316955200013 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137561]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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). |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。