iCI: Iterative CI toward full CI

doi:10.1021/acs.jctc.5b01099

CORC > 北京大学 > 化学与分子工程学院

	iCI: Iterative CI toward full CI
	Liu, Wenjian ; Hoffmann, Mark R.
刊名	JOURNAL OF CHEMICAL THEORY AND COMPUTATION
	2016
关键词	COUPLED-CLUSTER THEORY MULTIREFERENCE PERTURBATION-THEORY CONFIGURATION-INTERACTION METHOD MANY-BODY PERTURBATION GENERALIZED MOLLER-PLESSET EXACT WAVE-FUNCTION ELECTRON-PAIR APPROXIMATION SIZE-EXTENSIVE MODIFICATION MODEL-SPACE COEFFICIENTS VALENCE-BOND METHOD
DOI	10.1021/acs.jctc.5b01099
英文摘要	It is shown both theoretically and numerically that the minimal multireference configuration interaction (CI) approach [Liu, W.; Hoffmann, M. R. Theor. Chem. Acc. 2014, 133, 1481] converges quickly and monotonically from above to full CI by updating the primary, external, and secondary states that describe the respective static, dynamic, and again static components of correlation iteratively, even when starting with a rather poor description of a strongly correlated system. In short, the iterative CI (iCI) is a very effective means toward highly correlated wave functions and, ultimately, full CI.; NSFC [21273011, 21290192]; NSF [IIA-1355466]; SCI(E); ARTICLE; liuwj@pku.edu.cn; mark.hoffmann@email.und.edu; 3; 1169-1178; 12
语种	中文
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/438541]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Liu, Wenjian,Hoffmann, Mark R.. iCI: Iterative CI toward full CI[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2016.
APA	Liu, Wenjian,&Hoffmann, Mark R..(2016).iCI: Iterative CI toward full CI.JOURNAL OF CHEMICAL THEORY AND COMPUTATION.
MLA	Liu, Wenjian,et al."iCI: Iterative CI toward full CI".JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016).