Parallelization of MRCI based on hole-particle symmetry

doi:10.1002/jcc.20148

CORC > 北京大学 > 化学与分子工程学院

	Parallelization of MRCI based on hole-particle symmetry
	Suo, B ; Zhai, GH ; Wang, YB ; Wen, ZY ; Hu, XQ ; Li, LM
刊名	journal of computational chemistry
	2005
关键词	quantum chemistry MRCISD parallelization hole-particle symmetry Intel-Architectural cluster MULTIREFERENCE CONFIGURATION-INTERACTION UNITARY-GROUP-APPROACH CONTRACTED CI METHOD ELECTRON CORRELATION-PROBLEM ONE-BILLION LIMIT INTERACTION PROGRAM IMPLEMENTATION ALGORITHM
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.; Chemistry, Multidisciplinary; SCI(E); EI; 0; ARTICLE; 1; 88-96; 26
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/254507]
专题	化学与分子工程学院
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.
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.
MLA	Suo, B,et al."Parallelization of MRCI based on hole-particle symmetry".journal of computational chemistry (2005).