Approximate scaling properties of the density functional theory Tc for atoms

被引:25
|
作者
Liu, Shubin [1 ]
Morrison, Robert C.
Parr, Robert G.
机构
[1] Univ N Carolina, Div Res Comp, Informat & Technol Serv, Chapel Hill, NC 27599 USA
[2] Hunan Normal Univ, Coll Chem & Chem Engn, Changsha 410081, Hunan, Peoples R China
[3] E Carolina Univ, Dept Chem, Greenville, NC 27858 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2006年 / 125卷 / 17期
关键词
D O I
10.1063/1.2378769
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Revealed are scaling properties for T-c[rho], the kinetic-energy component of the correlation energy density functional for atoms, in terms of the total number of electrons N, the nuclear charge Z, and the total electron density at the nucleus rho(0). T-c scales well as N rho(0)/Z(8/3) for both neutral atoms up to Z=18 and the four-electron Be-like cationic species. A model is given that describes these findings, involving a density encoding the cusp information and an effective potential going like r(-4/3). (c) 2006 American Institute of Physics.
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页数:3
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