Hole-particle correspondence in CI calculations
文献类型：期刊论文
| 作者 | Wang, YB; Zhai, GH; Suo, BB; Gan, ZT; Wen, ZY |
| 刊名 | CHEMICAL PHYSICS LETTERS
 |
| 出版日期 | 2003-06-25 |
| 卷号 | 375页码:134-140 |
| ISSN号 | 0009-2614 |
| DOI | 10.1016/S0009-2614(03)00849-2 |
| 英文摘要 | A new classification of spin-adapted MRCISD states using the hole-particle correspondence is given and formulas for the hole loop shapes are derived. Based on the classification and the formulas for hole loop shapes, an improved CI algorithm is suggested and coded. The new algorithm reduces disk storage requirement by over one hundred folds for an MRCISD calculation with 37 doubly occupied orbitals. Additionally, the code is very efficient. For a calculation of 10(7) CSFs, the average time per iteration is only 650 s on a PC. (C) 2003 Elsevier Science B.V. All rights reserved. |
| WOS关键词 | LOCAL CONFIGURATION-INTERACTION ; ELECTRON CORRELATION PROBLEM ; UNITARY GROUP-APPROACH ; PERTURBATION-THEORY ; MATRIX-ELEMENTS ; FORMULATION |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000183931400021 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/38576]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wen, ZY |
| 作者单位 | NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, YB,Zhai, GH,Suo, BB,et al. Hole-particle correspondence in CI calculations[J]. CHEMICAL PHYSICS LETTERS,2003,375:134-140. |
| APA | Wang, YB,Zhai, GH,Suo, BB,Gan, ZT,&Wen, ZY.(2003).Hole-particle correspondence in CI calculations.CHEMICAL PHYSICS LETTERS,375,134-140. |
| MLA | Wang, YB,et al."Hole-particle correspondence in CI calculations".CHEMICAL PHYSICS LETTERS 375(2003):134-140. |
入库方式： OAI收割
来源：近代物理研究所
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