Work

Screened hybrid density functionals for solid-state chemistry and physics

Year: 2008

Type: article

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.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/b812838c

Authors: Benjamin G. Janesko, Thomas M. Henderson, Gustavo E. Scuseria

Institution: Rice 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

Funders: National Science Foundation, U.S. National Library of Medicine

Award: NLM Research Training Program in Biomedical Informatics and Data Science for Predoctoral and Postdoctoral Fellows