title: Density functionals that recognize covalent, metallic, and weak bonds.
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.
authors.affiliation: Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Jianwei
authors.initials: J
authors.lastname: Sun
authors.affiliation: Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Bing
authors.initials: B
authors.lastname: Xiao
authors.affiliation: Department of Physics and Engineering Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA.
authors.forename: Yuan
authors.initials: Y
authors.lastname: Fang
authors.affiliation: Department of Chemistry, Rice University, Houston, Texas 77005, USA.
authors.forename: Robin
authors.initials: R
authors.lastname: Haunschild
authors.affiliation: Department of Physics and Engineering Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA.
authors.forename: Pan
authors.initials: P
authors.lastname: Hao
authors.affiliation: Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Adrienn
authors.initials: A
authors.lastname: Ruzsinszky
authors.affiliation: Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, Hungary.
authors.forename: Gábor I
authors.initials: GI
authors.lastname: Csonka
authors.affiliation: Department of Chemistry, Rice University, Houston, Texas 77005, USA and Department of Physics and Astronomy, Rice University, Houston, Texas 77005, USA and Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia.
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
authors.affiliation: Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
authors.forename: John P
authors.initials: JP
authors.lastname: Perdew