title: Assessment of a Middle-Range Hybrid Functional.
abstract: While hybrid functionals are largely responsible for the utility of modern Kohn-Sham density functional theory, they are not without their weaknesses. In the solid state, the slow decay of their nonlocal Hartree-Fock-type exchange makes hybrids computationally demanding and can introduce unphysical effects. Both problems can be remedied by a screened hybrid which uses exact exchange only at short-range. Many molecular properties, in contrast, benefit from the inclusion of long-range exact exchange. Recently, the authors reconciled these two seemingly contradictory requirements by introducing the HISS functional [ J. Chem. Phys. 2007 , 127 , 221103 ], which uses exact exchange only in the middle range. In this paper, we expand upon our previous work, benchmarking the performance of the HISS functional for several simple properties and applying it to the dissociation of homonuclear diatomic cations and to the polarizability of linear H2 chains to determine the importance of middle-range exact exchange for these systems, which are expected to be sensitive to the asymptotic exchange potential.
authors.affiliation: Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005-1892, and Laboratoire de Chimie Théorique, CNRS, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris, France.
authors.forename: Thomas M
authors.initials: TM
authors.lastname: Henderson
authors.affiliation: Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005-1892, and Laboratoire de Chimie Théorique, CNRS, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris, France.
authors.forename: Artur F
authors.initials: AF
authors.lastname: Izmaylov
authors.affiliation: Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005-1892, and Laboratoire de Chimie Théorique, CNRS, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris, France.
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
authors.affiliation: Department of Chemistry, Rice University, 6100 Main Street, Houston, Texas 77005-1892, and Laboratoire de Chimie Théorique, CNRS, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris, France.
authors.forename: Andreas
authors.initials: A
authors.lastname: Savin