Parallelization of MRCI based on hole-particle symmetry
文献类型：期刊论文
| 作者 | Suo, B; Zhai, GH; Wang, YB; Wen, ZY; Hu, XQ; Li, LM |
| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2005-01-15 |
| 卷号 | 26页码:88-96 |
| 关键词 | quantum chemistry MRCISD parallelization hole-particle symmetry Intel-Architectural cluster |
| ISSN号 | 0192-8651 |
| DOI | 10.1002/jcc.20148 |
| 英文摘要 | The parallel implementation of multireference configuration interaction program based on the hole-particle symmetry is described. The platform to implement the parallelization is an Intel-Architectural cluster consisting of 12 nodes, each of which is equipped with two 2.4-G XEON processors, 3-GB memory, and 36-GB disk, and are connected by a Gigabit Ethernet Switch. The dependence of speedup on molecular symmetries and task granularities is discussed. Test calculations show that the scaling with the number of nodes is about 1.9 (for C-1 and C-s) 1.65 (for C-2v), and 1.55 (for D-2h) when the number of nodes is doubled. The largest calculation performed on this cluster involves 5.6 X 10(8) CSFs. (C) 2004 Wiley Periodicals, Inc. |
| WOS关键词 | MULTIREFERENCE CONFIGURATION-INTERACTION ; UNITARY-GROUP-APPROACH ; CONTRACTED CI METHOD ; ELECTRON CORRELATION-PROBLEM ; ONE-BILLION LIMIT ; INTERACTION PROGRAM ; IMPLEMENTATION ; ALGORITHM |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000225696300008 |
| 出版者 | JOHN WILEY & SONS INC |
| 源URL | [http://119.78.100.186/handle/113462/25893]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wen, ZY |
| 作者单位 | 1.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 2.NW Univ Xian, Dept Chem, Xian 710069, Peoples R China 3.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Suo, B,Zhai, GH,Wang, YB,et al. Parallelization of MRCI based on hole-particle symmetry[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2005,26:88-96. |
| APA | Suo, B,Zhai, GH,Wang, YB,Wen, ZY,Hu, XQ,&Li, LM.(2005).Parallelization of MRCI based on hole-particle symmetry.JOURNAL OF COMPUTATIONAL CHEMISTRY,26,88-96. |
| MLA | Suo, B,et al."Parallelization of MRCI based on hole-particle symmetry".JOURNAL OF COMPUTATIONAL CHEMISTRY 26(2005):88-96. |
入库方式： OAI收割
来源：近代物理研究所
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