High-density limit of the Perdew-Burke-Ernzerhof generalized gradient approximation and related density functionals

被引:71
作者
Staroverov, Viktor N. [1 ]
Scuseria, Gustavo E.
Perdew, John P.
Davidson, Ernest R.
Katriel, Jacob
机构
[1] Rice Univ, Dept Chem, Houston, TX 77005 USA
[2] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA
[3] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA
[4] Univ Washington, Dept Chem, Seattle, WA 98195 USA
[5] Technion Israel Inst Technol, Dept Chem, IL-32000 Haifa, Israel
来源
PHYSICAL REVIEW A | 2006年 / 74卷 / 04期
关键词
D O I
10.1103/PhysRevA.74.044501
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
We point out a simplifying but mildly inconsistent assumption of the Perdew-Burke-Ernzerhof (PBE) correlation functional, which should be corrected when evaluating the high-density limit of the PBE energy for nonsinglet systems under uniform density scaling. The discussion also concerns high-density limits of all density functionals that use PBE as an ingredient, including the Tao-Perdew-Staroverov-Scuseria (TPSS) approximation. We revisit the nonrelativistic correlation energies of isoelectronic atomic ions in the limit of infinite nuclear charge and explain small discrepancies between the PBE and TPSS values of these limits existing in the literature.
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页数:4
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