Work

Generalized gradient approximation model exchange holes for range-separated hybrids

Year: 2008

Type: article

Abstract: We propose a general model for the spherically averaged exchange hole corresponding to a generalized gradient approximation (GGA) exchange functional. Parameters are reported for several common GGAs. Our model is based upon that of Ernzerhof and Perdew [J. Chem. Phys. 109, 3313 (1998)]. It improves upon the former by precisely reproducing the energy of the parent GGA, and by enabling fully analytic evaluation of range-separated hybrid density functionals. Analytic results and preliminary thermochemical tests indicate that our model also improves upon the simple, local-density-based exchange hole model of Iikura et al. [J. Chem. Phys. 115, 3540 (2001)].

Source: The Journal of Chemical Physics

DOI: 10.1063/1.2921797

Authors: Thomas M. Henderson, Benjamin G. Janesko, 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: bronze