Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals.

@article{Vydrov2006ImportanceOS,
  title={Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals.},
  author={Oleg A. Vydrov and Jochen Heyd and Aliaksandr V Krukau and Gustavo E. Scuseria},
  journal={The Journal of chemical physics},
  year={2006},
  volume={125 7},
  pages={074106}
}
We consider a general class of hybrid density functionals with decomposition of the exchange component into short-range and long-range parts. The admixture of Hartree-Fock (HF) exchange is controlled by three parameters: short-range mixing, long-range mixing, and range separation. We study how the variation of these parameters affects the accuracy of hybrid functionals for thermochemistry and kinetics. For the density functional component of the hybrids, we test three nonempirical… CONTINUE READING