Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

被引：539

作者：

Perdew, John P. ^{[1
,2
]}

Ruzsinszky, Adrienn ^{[1
,2
]}

Csonka, Gabor I. ^{[3
]}

Constantin, Lucian A. ^{[1
,2
]}

Sun, Jianwei ^{[1
,2
]}

机构：

[1] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA

[2] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA

[3] Budapest Univ Technol & Econ, Dept Inorgan & Analyt Chem, H-1521 Budapest, Hungary

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 103卷 / 02期

关键词：

GENERALIZED GRADIENT APPROXIMATION; ELECTRON-GAS; CORRELATION-ENERGY; EXCHANGE ENERGY; HOLE;

D O I：

10.1103/PhysRevLett.103.026403

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but predicts too-long lattice constants. Recent "GGA's for solids" yield good lattice constants but poor atomization energies of molecules. We show that the construction principle for one of them (restoring the density gradient expansion for exchange over a wide range of densities) can be used to construct a "revised TPSS" meta-GGA with accurate lattice constants, surface energies, and atomization energies for ordinary matter.

引用

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