Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.
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.
Izmaylov
Artur F
AF
Department of Chemistry, Rice University, Houston, TX 77005, USA. arthuri@rice.edu
Scuseria
Gustavo E
GE
Frisch
Michael J
MJ