Exchange-correlation hole of a generalized gradient approximation for solids and surfaces

被引：69

作者：

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

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

Pitarke, J. M. ^{[3
,4
,5
]}

机构：

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

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

[3] CIC NanoGUNE Consolider, E-20009 Donostia San Sebastian, Basque Country, Spain

[4] DIPC, Mat Kondentsatuaren Fis Saila UPV EHU, E-48080 Bilbao, Basque Country, Spain

[5] Univ Basque Country, CSIC, Ctr Fis Mat, E-48080 Bilbao, Basque Country, Spain

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 07期

关键词：

density functional theory; electron correlations; jellium; surface energy; LOCAL-DENSITY APPROXIMATION; CORRELATION-ENERGY; ELECTRON-GAS; METALLIC SURFACE;

D O I：

10.1103/PhysRevB.79.075126

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We propose a generalized gradient approximation (GGA) for the angle- and system-averaged exchange-correlation hole of a many-electron system. This hole, which satisfies known exact constraints, recovers the Perdew-Burke-Ernzerhof for solids (PBEsol) exchange-correlation energy functional, a GGA that accurately describes the equilibrium properties of densely packed solids and their surfaces. We find that our PBEsol exchange-correlation hole describes the wave-vector analysis of the jellium exchange-correlation surface energy in agreement with a sophisticated time-dependent density-functional calculation (whose three-dimensional wave-vector analysis we report here).

引用

页数：7

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