On the Construction of Kramers Paired Double Group Symmetry Functions

doi:10.1002/qua.22078

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	On the Construction of Kramers Paired Double Group Symmetry Functions
	Peng, Daoling 1; Ma, Jianyi 2; Liu, Wenjian 1
刊名	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
	2009-08-15
卷号	109 期号:10 页码:2149-2167
关键词	Relativistic Quantum Chemistry Double Point Group Time-reversal Symmetry Clebsch-gordan Coefficients
ISSN号	0020-7608
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
语种	英语
出版者	JOHN WILEY & SONS INC
WOS记录号	WOS:000267086900010
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/66917]
专题	中国科学院化学研究所
通讯作者	Liu, Wenjian
作者单位	1.Peking Univ, Inst Theoret & Computat Chem,Ctr Computat Sci & E, Beijing Natl Lab Mol Sci,Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China 2.Sichuan Univ, Coll Chem Engn, Chengdu 610065, Peoples R China
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]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2009,109(10):2149-2167.
APA	Peng, Daoling,Ma, Jianyi,&Liu, Wenjian.(2009).On the Construction of Kramers Paired Double Group Symmetry Functions.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,109(10),2149-2167.
MLA	Peng, Daoling,et al."On the Construction of Kramers Paired Double Group Symmetry Functions".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 109.10(2009):2149-2167.