Hole-particle correspondence in CI calculations

doi:10.1016/S0009-2614(03)00849-2

	Hole-particle correspondence in CI calculations
	Wang, YB; Zhai, GH; Suo, BB; Gan, ZT; Wen, ZY
刊名	CHEMICAL PHYSICS LETTERS
	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
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000183931400021
内容类型	期刊论文
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.