New schemes for internally contracted multi-reference configuration interaction
文献类型：期刊论文
| 作者 | Wang, Yubin1; Han, Huixian2; Lei, Yibo3; Suo, Bingbing1; Zhu, Haiyan1; Song, Qi1; Wen, Zhenyi1,3 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2014-10-28 |
| 卷号 | 141 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4898156 |
| 文献子类 | Article |
| 英文摘要 | In this work we present a new internally contracted multi-reference configuration interaction (MRCI) scheme by applying the graphical unitary group approach and the hole-particle symmetry. The latter allows a Distinct Row Table (DRT) to split into a number of sub-DRTs in the active space. In the new scheme a contraction is defined as a linear combination of arcs within a sub-DRT, and connected to the head and tail of the DRT through up-steps and down-steps to generate internally contracted configuration functions. The new scheme deals with the closed-shell (hole) orbitals and external orbitals in the same manner and thus greatly simplifies calculations of coupling coefficients and CI matrix elements. As a result, the number of internal orbitals is no longer a bottleneck of MRCI calculations. The validity and efficiency of the new ic-MRCI code are tested by comparing with the corresponding WK code of the MOLPRO package. The energies obtained from the two codes are essentially identical, and the computational efficiencies of the two codes have their own advantages. (c) 2014 AIP Publishing LLC. |
| WOS关键词 | UNITARY-GROUP-APPROACH ; ELECTRON CORRELATION-PROBLEM ; CI METHOD ; PERTURBATION-THEORY ; WAVE-FUNCTIONS ; ENERGY EXTRAPOLATION ; ALTERNATIVE BASIS ; SIZE-CONSISTENCY ; COMPLEX SPECTRA ; EXCITED-STATES |
| 语种 | 英语 |
| WOS记录号 | WOS:000344589700017 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://119.78.100.186/handle/113462/49251]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, Yubin |
| 作者单位 | 1.NW Univ Xian, Inst Modern Phys, Xian 710069, Shaanxi, Peoples R China 2.NW Univ Xian, Coll Phys, Xian 710069, Shaanxi, Peoples R China 3.NW Univ Xian, Key Lab Synthet & Nat Funct Mol Chem, Minist Educ, Coll Chem & Mat Sci,Shaanxi Key Lab Physicoinorga, Xian 710069, Shaanxi, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Yubin,Han, Huixian,Lei, Yibo,et al. New schemes for internally contracted multi-reference configuration interaction[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141. |
| APA | Wang, Yubin.,Han, Huixian.,Lei, Yibo.,Suo, Bingbing.,Zhu, Haiyan.,...&Wen, Zhenyi.(2014).New schemes for internally contracted multi-reference configuration interaction.JOURNAL OF CHEMICAL PHYSICS,141. |
| MLA | Wang, Yubin,et al."New schemes for internally contracted multi-reference configuration interaction".JOURNAL OF CHEMICAL PHYSICS 141(2014). |
入库方式： OAI收割
来源：近代物理研究所
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