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

共 37 条

[21] SPIN-DENSITY GRADIENT EXPANSION FOR THE KINETIC-ENERGY [J].

OLIVER, GL ;

PERDEW, JP .

PHYSICAL REVIEW A, 1979, 20 (02) :397-403

[22] Restoring the density-gradient expansion for exchange in solids and surfaces [J].

Perdew, John P. ;

Ruzsinszky, Adrienn ;

Csonka, Gabor I. ;

Vydrov, Oleg A. ;

Scuseria, Gustavo E. ;

Constantin, Lucian A. ;

Zhou, Xiaolan ;

Burke, Kieron .

PHYSICAL REVIEW LETTERS, 2008, 100 (13)

[23] Relevance of the slowly varying electron gas to atoms, molecules, and solids [J].

Perdew, John P. ;

Constantin, Lucian A. ;

Sagvolden, Espen ;

Burke, Kieron .

PHYSICAL REVIEW LETTERS, 2006, 97 (22)

[24] Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces (vol 100, art no 136406, 2008) [J].

Perdew, John P. ;

Ruzsinszky, Adrienn ;

Csonka, Gabor I. ;

Vydrov, Oleg A. ;

Scuseria, Gustavo E. ;

Constantin, Lucian A. ;

Zhou, Xiaolan ;

Burke, Kieron .

PHYSICAL REVIEW LETTERS, 2009, 102 (03)

[25] ACCURATE AND SIMPLE ANALYTIC REPRESENTATION OF THE ELECTRON-GAS CORRELATION-ENERGY [J].

PERDEW, JP ;

WANG, Y .

PHYSICAL REVIEW B, 1992, 45 (23) :13244-13249

[26] Generalized gradient approximation for the exchange-correlation hole of a many-electron system [J].

Perdew, JP ;

Burke, K ;

Wang, Y .

PHYSICAL REVIEW B, 1996, 54 (23) :16533-16539

[27] Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional [J].

Perdew, JP ;

Tao, JM ;

Staroverov, VN ;

Scuseria, GE .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (15) :6898-6911

[28]

Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865

[29] Generalized gradient approximation for the exchange-correlation hole of a many-electron system (vol 54, pg 16 533, 1996) [J].

Perdew, JP ;

Burke, K ;

Wang, Y .

PHYSICAL REVIEW B, 1998, 57 (23) :14999-14999

[30] PAIR-DISTRIBUTION FUNCTION AND ITS COUPLING-CONSTANT AVERAGE FOR THE SPIN-POLARIZED ELECTRON-GAS [J].

PERDEW, JP ;

WANG, Y .

PHYSICAL REVIEW B, 1992, 46 (20) :12947-12954

← 1 2 3 4 →