Electronic Structure via Potential Functional Approximations

被引：37

作者：

Cangi, Attila ^{[1
]}

Lee, Donghyung ^{[1
]}

Elliott, Peter ^{[2
]}

Burke, Kieron ^{[1
]}

Gross, E. K. U. ^{[3
]}

机构：

[1] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA

[2] CUNY Hunter Coll, Dept Phys & Astron, New York, NY 10065 USA

[3] Max Planck Inst Mikrostrukturphys, D-06120 Halle, Saale, Germany

来源：

PHYSICAL REVIEW LETTERS | 2011年 / 106卷 / 23期

关键词：

KINETIC-ENERGY DENSITY;

D O I：

10.1103/PhysRevLett.106.236404

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the noninteracting kinetic energy needed for orbital-free Kohn-Sham calculations.

引用

页数：4

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