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学科主题: 物理化学
题名: A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent hartree fock frame
作者: Li, Wenliang1, 2;  Han, Keli1, 2
通讯作者: 李文亮
关键词: MCTDHF ;  Two electrons integrals ;  Finite basis representation ;  Discrete variable representation ;  Gaussian quadrature integrals ;  Nature potential approximation
刊名: JOURNAL OF MATHEMATICAL CHEMISTRY
发表日期: 2013-05-01
DOI: 10.1007/s10910-013-0145-8
卷: 51, 期:5, 页:1293-1299
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary ;  Mathematics, Interdisciplinary Applications
资助者: 1,1
研究领域[WOS]: Chemistry ;  Mathematics
英文摘要: An approach to the evaluation of the two-electron repulsion integrals exactly in sine finite basis representation is proposed. The two-electron coulomb potential integrals are calculated respectively in sine finite basis representation by using two-fold Gaussian quadrature rules and in discrete variable representation by using the natural potential expansion of coulomb potential . The efficiency and accuracy of two methods to calculate the two-electron repulsion integrals are compared. Some demonstrative calculations indicate that both the two ways are effective methods to do two-electron integrals calculations in the multi-configuration time-dependent hartree fock (MCTDHF) frame. By using the method to calculate the two-electron integrals in sine FBR, the working equations of MCTDHF are propagated in imaginary time. The ground state energy of helium atom obtained in the imaginary propagation is close to the Full Configuration interaction energy calculated by Molpro.
关键词[WOS]: PROPAGATING WAVEPACKETS ;  MULTIPHOTON IONIZATION ;  DYNAMICS ;  SYSTEMS ;  HELIUM
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000317305400007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119497
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
2.Xinjiang Inst Engn, Xinjiang 830091, Peoples R China

Recommended Citation:
Li, Wenliang,Han, Keli. A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent hartree fock frame[J]. JOURNAL OF MATHEMATICAL CHEMISTRY,2013,51(5):1293-1299.
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