title: Screened hybrid density functionals for solid-state chemistry and physics.
abstract: Density functional theory incorporating hybrid exchange-correlation functionals has been extraordinarily successful in providing accurate, computationally tractable treatments of molecular properties. However, conventional hybrid functionals can be problematic for solids. Their nonlocal, Hartree-Fock-like exchange term decays slowly and incorporates unphysical features in metals and narrow-bandgap semiconductors. This article provides an overview of our group's work on designing hybrid functionals for solids. We focus on the Heyd-Scuseria-Ernzerhof screened hybrid functional [J. Chem. Phys. 2003, 118, 8207], its applications to the chemistry and physics of solids and surfaces, and our efforts to build upon its successes.
authors.affiliation: Department of Chemistry, Rice University, Houston, Texas 77005, USA.
authors.forename: Benjamin G
authors.initials: BG
authors.lastname: Janesko
authors.forename: Thomas M
authors.initials: TM
authors.lastname: Henderson
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D008962:Models, Theoretical; D049329:Nanostructures / Q000737:chemistry; D010825:Physics; D012666:Semiconductors