Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.

@article{Izmaylov2006EfficientEO,
  title={Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.},
  author={Artur F Izmaylov and Gustavo E. Scuseria and Michael J. Frisch},
  journal={The Journal of chemical physics},
  year={2006},
  volume={125 10},
  pages={104103}
}
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… CONTINUE READING