The Benchmark of Gutzwiller Density Functional Theory in Hydrogen Systems

被引：5

作者：

Yao, Y. X. ^{[1
]}

Wang, C. Z. ^{[1
]}

Ho, K. M. ^{[1
]}

机构：

[1] Iowa State Univ, Ames Lab, US DOE, Dept Phys & Astron, Ames, IA 50011 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2012年 / 112卷 / 01期

关键词：

density functional theory; Gutzwiller approximation; static correlation equal; first-principles; electronic structure; CORRELATION-ENERGY; TRANSITION-METALS; EXCHANGE; THERMOCHEMISTRY; APPROXIMATIONS; FERROMAGNETISM;

D O I：

10.1002/qua.23238

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We propose an approximate form of the exchange-correlation energy functional for the Gutzwiller density functional theory. It satisfies certain physical constraints in both weak and strong electron correlation limits. We benchmark the Gutzwiller density functional approximation in the hydrogen systems, where the static correlation error is shown to be negligible. The good transferability is demonstrated by applications to the hydrogen molecule and some crystal structures. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112: 240-246, 2012

引用

页码：240 / 246

页数：7

共 28 条

[1] Real-space post-Hartree-Fock correlation models [J].

Becke, AD .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (06)

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[4] Application of Gutzwiller's variational method to the metal-insulator transition [J].

Brinkman, W. F. ;

Rice, T. M. .

PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (10) :4302-4304

[5] Equivalence of Gutzwiller and slave-boson mean-field theories for multiband Hubbard models [J].

Buenemann, J. ;

Gebhard, F. .

PHYSICAL REVIEW B, 2007, 76 (19)

[6] Fractional charge perspective on the band gap in density-functional theory [J].

Cohen, Aron J. ;

Mori-Sanchez, Paula ;

Yang, Weitao .

PHYSICAL REVIEW B, 2008, 77 (11)

[7] Insights into current limitations of density functional theory [J].

Cohen, Aron J. ;

Mori-Sanchez, Paula ;

Yang, Weitao .

SCIENCE, 2008, 321 (5890) :792-794

[8] Fractional spins and static correlation error in density functional theory [J].

Cohen, Aron J. ;

Mori-Sanchez, Paula ;

Yang, Weitao .

JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (12)

[9] Development of exchange-correlation functionals with minimal many-electron self-interaction error [J].

Cohen, Aron J. ;

Mori-Sanchez, Paula ;

Yang, Weitao .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (19)

[10] Developing the random phase approximation into a practical post-Kohn-Sham correlation model [J].

Furche, Filipp .

JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (11)

← 1 2 3 →