Restoring the density-gradient expansion for exchange in solids and surfaces

被引：9194

作者：

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

Ruzsinszky, Adrienn ^{[1
,2
]}

Csonka, Gabor I. ^{[3
]}

Vydrov, Oleg A. ^{[4
]}

Scuseria, Gustavo E. ^{[4
]}

Constantin, Lucian A. ^{[5
]}

Zhou, Xiaolan ^{[1
,2
]}

Burke, Kieron ^{[6
,7
]}

机构：

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

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

[3] Univ Budapest Technol & Econom, Dept Chem, H-1521 Budapest, Hungary

[4] Rice Univ, Dept Chem, Houston, TX 77005 USA

[5] Donostia Int Phys Ctr, E-20018 Donostia San Sebastian, Basque Country, Spain

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

[7] Univ Calif Irvine, Dept Phys, Irvine, CA 92697 USA

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 100卷 / 13期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevLett.100.136406

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce a revised Perdew-Burke-Ernzerhof generalized gradient approximation that improves equilibrium properties of densely packed solids and their surfaces.

引用

页数：4

共 32 条

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