DOI: 10.1063/1.2347713. Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems

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

10.1063/1.2347713

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Izmaylov, A. F., Scuseria, G. E., & Frisch, M. J. (2006). Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems. The Journal of Chemical Physics, 125(10).

Authors 3

Artur F. Izmaylov (first)
Gustavo E. Scuseria (additional)
Michael J. Frisch (additional)

References 36 Referenced 205

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Dates

Type	When
Created	18 years, 11 months ago (Sept. 8, 2006, 7:03 p.m.)
Deposited	2 years, 2 months ago (June 26, 2023, 3:32 a.m.)
Indexed	1 month ago (July 30, 2025, 6:46 a.m.)
Issued	18 years, 11 months ago (Sept. 8, 2006)
Published	18 years, 11 months ago (Sept. 8, 2006)
Published Online	18 years, 11 months ago (Sept. 8, 2006)
Published Print	18 years, 11 months ago (Sept. 14, 2006)

Funders 0

None

BibTeX

@article{Izmaylov_2006, title={Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems}, volume={125}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2347713}, DOI={10.1063/1.2347713}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Izmaylov, Artur F. and Scuseria, Gustavo E. and Frisch, Michael J.}, year={2006}, month=sep }

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