A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent hartree fock frame
文献类型：期刊论文
| 作者 | Li, Wenliang1,2; Han, Keli1,2 |
| 刊名 | journal of mathematical chemistry
 |
| 出版日期 | 2013-05-01 |
| 卷号 | 51期号:5页码:1293-1299 |
| 关键词 | MCTDHF Two electrons integrals Finite basis representation Discrete variable representation Gaussian quadrature integrals Nature potential approximation |
| 产权排序 | 待补充 |
| 通讯作者 | 李文亮 |
| 合作状况 | 英 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, multidisciplinary ; mathematics, interdisciplinary applications |
| 研究领域[WOS] | chemistry ; mathematics |
| 关键词[WOS] | propagating wavepackets ; multiphoton ionization ; dynamics ; systems ; helium |
| 收录类别 | SCI |
| 资助信息 | 1，1 |
| 原文出处 | 1299 |
| 语种 | 英语 |
| WOS记录号 | WOS:000317305400007 |
| 公开日期 | 2014-09-11 |
| 源URL | [http://159.226.238.44/handle/321008/119497]  |
| 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 | 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Li, Wenliang,&Han, Keli.(2013).A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent hartree fock frame.journal of mathematical chemistry,51(5),1293-1299. |
| MLA | Li, Wenliang,et al."A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent hartree fock frame".journal of mathematical chemistry 51.5(2013):1293-1299. |
入库方式： OAI收割
来源：大连化学物理研究所
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