Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

被引：177

作者：

Sun, Jianwei ^{[1
]}

Xiao, Bing ^{[1
]}

Fang, Yuan ^{[2
,3
]}

Haunschild, Robin ^{[4
]}

Hao, Pan ^{[2
,3
]}

Ruzsinszky, Adrienn ^{[1
]}

Csonka, Gabor I. ^{[5
]}

Scuseria, Gustavo E. ^{[4
,6
,7
]}

Perdew, John P. ^{[1
]}

机构：

[1] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA

[2] Tulane Univ, Dept Phys & Engn Phys, New Orleans, LA 70118 USA

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

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

[5] Budapest Univ Technol & Econ, Dept Inorgan & Analyt Chem, H-1521 Budapest, Hungary

[6] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA

[7] King Abdulaziz Univ, Fac Sci, Dept Chem, Jeddah 21589, Saudi Arabia

来源：

PHYSICAL REVIEW LETTERS | 2013年 / 111卷 / 10期

基金：

美国国家科学基金会;

关键词：

GENERALIZED GRADIENT APPROXIMATION; MAIN-GROUP THERMOCHEMISTRY; NONCOVALENT INTERACTIONS; ELECTRON LOCALIZATION; ADSORPTION ENERGIES; GGA; STACKING; ACCURATE; KINETICS; SURFACE;

D O I：

10.1103/PhysRevLett.111.106401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Computationally efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved descriptions for weak bonds (without loss of accuracy for strong ones) from a newly developed semilocal meta-GGA (MGGA), by applying it to molecules, surfaces, and solids. We argue that this improvement comes from using the right MGGA dimensionless ingredient to recognize all types of orbital overlap.

引用

页数：5

共 33 条

[1] Graphene on metal surfaces and its hydrogen adsorption: A meta-GGA functional study [J].