Benchmark calculations for lanthanide atoms: Calibration of ab initio   and density-functional methods

doi:10.1103/PhysRevA.57.1721

CORC > 北京大学 > 化学与分子工程学院

	Benchmark calculations for lanthanide atoms: Calibration of ab initio and density-functional methods
	Liu, WJ ; Dolg, M
刊名	physical review a
	1998
关键词	CONFIGURATION-INTERACTION CALCULATIONS RARE-EARTH ELEMENTS CORRELATION ENERGIES FORMALISM PSEUDOPOTENTIALS APPROXIMATION STATES
DOI	10.1103/PhysRevA.57.1721
英文摘要	Relativistic ab initio pseudopotential and fully relativistic density-functional benchmark calculations have been carried out for the first to fourth ionization potentials as well as the df charge-transfer energies for the whole series of lanthanide atoms. It was found that the two approaches have essentially the same accuracy compared to the experimental values. In addition, it is shown that the present (nonrelativistic) density functionals work fairly well within an otherwise relativistic framework even for the rather compact 4f shells, correcting previous statements to the contrary.; Optics; Physics, Atomic, Molecular & Chemical; SCI(E); 43; ARTICLE; 3; 1721-1728; 57
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/389984]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Liu, WJ,Dolg, M. Benchmark calculations for lanthanide atoms: Calibration of ab initio and density-functional methods[J]. physical review a,1998.
APA	Liu, WJ,&Dolg, M.(1998).Benchmark calculations for lanthanide atoms: Calibration of ab initio and density-functional methods.physical review a.
MLA	Liu, WJ,et al."Benchmark calculations for lanthanide atoms: Calibration of ab initio and density-functional methods".physical review a (1998).