Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling
文献类型：期刊论文
| 作者 | Tu, Zheyan1,2; Yang, Dong-Dong2; Wang, Fan2; Guo, Jingwei1 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2011-07-21 |
| 卷号 | 135期号:3页码:034115 |
| ISSN号 | 待补充 |
| 产权排序 | 1,1 |
| 通讯作者 | fanwang |
| 中文摘要 | symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling |
| 英文摘要 | in the present work, we report exploitation of spatial symmetry in calculations of ground state energy and analytic first derivatives of closed-shell molecules based on our previously developed coupled-cluster (cc) approach with spin-orbit coupling. both time-reversal symmetry and spatial symmetry for d-2h and its subgroups are exploited in the implementation. the symmetry of a certain spin case for the amplitude, intermediate, or density matrix is determined by the symmetry of the corresponding spin functions and the direct product decomposition method is employed in computations involving these quantities. the reduction in computational effort achieved through the use of spatial symmetry is larger than the order of the molecular single point group. symmetry exploitation renders application of the cc approaches with spin-orbit coupling to larger closed-shell molecules containing heavy elements with high accuracy. (c) 2011 american institute of physics. [doi:10.1063/1.3611052] |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | product decomposition approach ; density-functional methods ; point-group symmetry ; many-body methods ; hartree-fock ; electron correlation ; molecular symmetry ; energy gradients ; basis-sets ; ab-initio |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000293094100016 |
| 公开日期 | 2012-07-09 |
| 源URL | [http://159.226.238.44/handle/321008/115753]  |
| 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, Key Lab Chem Laser, Dalian 116023, Peoples R China 2.Sichuan Univ, Coll Chem, Chengdu 610064, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tu, Zheyan,Yang, Dong-Dong,Wang, Fan,et al. Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling[J]. journal of chemical physics,2011,135(3):034115. |
| APA | Tu, Zheyan,Yang, Dong-Dong,Wang, Fan,&Guo, Jingwei.(2011).Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling.journal of chemical physics,135(3),034115. |
| MLA | Tu, Zheyan,et al."Symmetry exploitation in closed-shell coupled-cluster theory with spin-orbit coupling".journal of chemical physics 135.3(2011):034115. |
入库方式： OAI收割
来源：大连化学物理研究所
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