Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems

被引：188

作者：

Ropo, M. ^{[1
,2
]}

Kokko, K. ^{[2
]}

Vitos, L. ^{[1
,3
,4
]}

机构：

[1] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[2] Univ Turku, Dept Phys, FIN-20014 Turku, Finland

[3] Uppsala Univ, Dept Phys & Mat Sci, Div Mat Theory, SE-75121 Uppsala, Sweden

[4] Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.77.195445

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We test the accuracy of the revised Perdew-Burke-Ernzerhof exchange-correlation density functional (PBEsol) for metallic bulk and surface systems. It is shown that, on average, PBEsol yields equilibrium volumes and bulk moduli in close agreement with the former generalized gradient approximation (PBE) and two gradient level functionals derived from model system approach (LAG and AM05). On the other hand, for close-packed metal surfaces, PBEsol has the same performance as AM05, giving significantly larger surface energies than PBE and LAG.

引用

页数：6

共 39 条

[21]

Perdew J. P., 1991, ELECT STRUCTURE SOLI

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

PERDEW, JP ;

WANG, Y .

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

[24] DENSITY-FUNCTIONAL APPROXIMATION FOR THE CORRELATION-ENERGY OF THE INHOMOGENEOUS ELECTRON-GAS [J].

PERDEW, JP .

PHYSICAL REVIEW B, 1986, 33 (12) :8822-8824

[25] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION [J].

PERDEW, JP ;

CHEVARY, JA ;

VOSKO, SH ;

JACKSON, KA ;

PEDERSON, MR ;

SINGH, DJ ;

FIOLHAIS, C .

PHYSICAL REVIEW B, 1992, 46 (11) :6671-6687

[26]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[27] ACCURATE AND SIMPLE DENSITY FUNCTIONAL FOR THE ELECTRONIC EXCHANGE ENERGY - GENERALIZED GRADIENT APPROXIMATION [J].

PERDEW, JP ;

YUE, W .

PHYSICAL REVIEW B, 1986, 33 (12) :8800-8802

[28] Comment on "Generalized gradient approximation made simple" - Reply [J].

Perdew, JP ;

Burke, K ;

Ernzerhof, M .

PHYSICAL REVIEW LETTERS, 1998, 80 (04) :891-891

[29] Tests of a ladder of density functionals for bulk solids and surfaces [J].

Staroverov, VN ;

Scuseria, GE ;

Tao, J ;

Perdew, JP .

PHYSICAL REVIEW B, 2004, 69 (07)

[30] Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids [J].

Tao, JM ;

Perdew, JP ;

Staroverov, VN ;

Scuseria, GE .

PHYSICAL REVIEW LETTERS, 2003, 91 (14)

← 1 2 3 4 →