title: Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.
abstract: We present an efficient algorithm for the evaluation of short-range Hartree-Fock exchange energies and geometry gradients in Gaussian basis sets. Our method uses a hierarchy of screening levels to eliminate negligible two-electron integrals whose evaluation is the fundamental computational bottleneck of the procedure. By applying our screening technique to the Heyd-Scuseria-Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] short-range Coulomb hybrid density functional, we achieve a computational efficiency comparable with that of standard nonhybrid density functional calculations.
authors.affiliation: Department of Chemistry, Rice University, Houston, TX 77005, USA. arthuri@rice.edu
authors.forename: Artur F
authors.initials: AF
authors.lastname: Izmaylov
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Frisch