Screened hybrid density functionals for solid-state chemistry and physics.
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.
Janesko
Benjamin G
BG
Department of Chemistry, Rice University, Houston, Texas 77005, USA.
Henderson
Thomas M
TM
Scuseria
Gustavo E
GE
D000465:Algorithms; D003198:Computer Simulation; D008962:Models, Theoretical; D049329:Nanostructures / Q000737:chemistry; D010825:Physics; D012666:Semiconductors