Work

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

Year: 2013

Type: article

Abstract: 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.

Source: Physical Review Letters

DOI: 10.1103/physrevlett.111.106401

Authors: Jianwei Sun, Bing Xiao, Yuan Fang, Robin Haunschild, Pan Hao, Adrienn Ruzsinszky, Gábor I. Csonka, Gustavo E. Scuseria, John P. Perdew

Institutions: Temple University, Tulane University, Rice University, Budapest University of Technology and Economics, King Abdulaziz University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W2166750802

FWCI: 9.728

Cites: 36

Cited by: 199

Related to: 10