Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

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

Phys. Rev. Lett. 111, 106401 – Published 4 September 2013

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.

Received 12 January 2013

DOI:https://doi.org/10.1103/PhysRevLett.111.106401

Authors & Affiliations

Jianwei Sun^1,*, Bing Xiao¹, Yuan Fang², Robin Haunschild³, Pan Hao², Adrienn Ruzsinszky¹, Gábor I. Csonka⁴, Gustavo E. Scuseria^3,5,6, and John P. Perdew¹

¹Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA
²Department of Physics and Engineering Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA
³Department of Chemistry, Rice University, Houston, Texas 77005, USA
⁴Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary
⁵Department of Physics and Astronomy, Rice University, Houston, Texas 77005, USA
⁶Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia

^*Corresponding author. jianweisun@temple.edu

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Issue

Vol. 111, Iss. 10 — 6 September 2013

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