title: Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization.
abstract: We present local hybrid functionals that incorporate a position-dependent admixture of short-range (screened) nonlocal exact [Hartree-Fock-type (HF)] exchange. We test two limiting cases: screened local hybrids with no long-range HF exchange and long-range-corrected local hybrids with 100% long-range HF exchange. Long-range-corrected local hybrids provide the exact asymptotic exchange-correlation potential in finite systems, while screened local hybrids avoid the problems inherent to long-range HF exchange in metals and small-bandgap systems. We treat these functionals self-consistently using the nonlocal exchange potential constructed from Kohn-Sham orbital derivatives. Generalized Kohn-Sham calculations with screened and long-range-corrected local hybrids can provide accurate molecular thermochemistry and kinetics, comparable to existing local hybrids of full-range exchange. Generalized Kohn-Sham calculations with existing full-range local hybrids provide results consistent with previous non-self-consistent and "localized local hybrid" calculations. These new functionals appear to provide a promising extension of existing local and range-separated hybrids.
authors.affiliation: Department of Chemistry, Rice University, Houston, Texas 77005, USA. bjanesko@rice.edu
authors.forename: Benjamin G
authors.initials: BG
authors.lastname: Janesko
authors.forename: Aliaksandr V
authors.initials: AV
authors.lastname: Krukau
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
mesh_terms: D008956:Models, Chemical; D011789:Quantum Theory