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	A novel infinite-order quasirelativistic density functional theory
	Liu, Wenjian ; Peng, Daoling
	2006
关键词	lnfinite order quasirelativistic theory Kohn-Sham Dirac-Kohn-Sham NONRELATIVISTIC METHODS DIRAC-EQUATION APPROXIMATION ENERGY
英文摘要	The exact second quantized one-electron quasirelativistic theory [W. Kutzelnigg and W. Liu, J. Chem. Phys. 123, 241102 (2005)] is extended to the effective one-particle Kohn-Sham scheme of density functional theory. One of the variants is particularly attractive because it requires only nonrelativistic-type two-electron integrals. Further combined with the atomic approximation for the matrix X relating the small and large components of the Dirac spinors as well as a simple ansatz for correcting the two-electron picture change errors, a very accurate and efficient infinitc-order quasirelativistic approach is obtained. The performance of the method is demonstrated by comparing with results from Dirac-Khon-Sham calculations.; Mathematics, Applied; CPCI-S(ISTP); 1
语种	英语
内容类型	其他
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/313879]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Liu, Wenjian,Peng, Daoling. A novel infinite-order quasirelativistic density functional theory. 2006-01-01.

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