On the Construction of Kramers Paired Double Group Symmetry Functions

doi:10.1002/qua.22078

CORC > 北京大学 > 化学与分子工程学院

	On the Construction of Kramers Paired Double Group Symmetry Functions
	Peng, Daoling ; Ma, Jianyi ; Liu, Wenjian
刊名	国际量子化学杂志
	2009
关键词	relativistic quantum chemistry double point group time-reversal symmetry Clebsch-Gordan coefficients DOUBLE-POINT GROUPS TIME-REVERSAL SYMMETRY INDEPENDENT RELATIVISTIC SYMMETRY COMPUTER-GENERATION PROGRAM PACKAGE ORBITALS BDF
DOI	10.1002/qua.22078
英文摘要	Relativistic quantum chemical calculations on molecular systems can greatly be expedited by making use of the full molecular symmetry, including both double point group and time-reversal symmetry. A simple yet general scheme is proposed here to make double point group symmetry functions also form Kramers pairs such that the resulting operator matrices have the desired structure (i.e., quaternion, complex, or real). The key idea is to insert appropriate phase factors into the symmetry functions or make a Suitable unitary transformation of them. Arbitrary finite double point groups can be hand led in the same way. As for a product basis, the same symmetrization can be achieved by simple modifications of the vector coupling (Clebsch-Gordan) coefficients. This is especially of interest to, e.g., time-dependent relativistic density functional linear response theory or relativistic two-electron repulsion integral evaluations in general. Several examples are provided to illustrate the algorithm and its efficiency. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2149-2167, 2009; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000267086900010&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; Mathematics, Interdisciplinary Applications; Physics, Atomic, Molecular & Chemical; SCI(E); 18; ARTICLE; 10; 2149-2167; 109
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/151299]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Peng, Daoling,Ma, Jianyi,Liu, Wenjian. On the Construction of Kramers Paired Double Group Symmetry Functions[J]. 国际量子化学杂志,2009.
APA	Peng, Daoling,Ma, Jianyi,&Liu, Wenjian.(2009).On the Construction of Kramers Paired Double Group Symmetry Functions.国际量子化学杂志.
MLA	Peng, Daoling,et al."On the Construction of Kramers Paired Double Group Symmetry Functions".国际量子化学杂志 (2009).