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.
Keywords
BottleneckHybrid functionalHartree–Fock methodRange (aeronautics)GaussianDensity functional theoryCoulombBasis (linear algebra)Statistical physicsComputational physicsPhysicsQuantum mechanicsElectronMathematicsComputer scienceMaterials scienceGeometry
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Publication Info
- Year
- 2006
- Type
- article
- Volume
- 125
- Issue
- 10
- Pages
- 104103-104103
- Citations
- 223
- Access
- Closed
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Cite This
Artur F. Izmaylov,
Gustavo E. Scuseria,
Michael J. Frisch
(2006).
Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems.
The Journal of Chemical Physics
, 125
(10)
, 104103-104103.
https://doi.org/10.1063/1.2347713
Identifiers
- DOI
- 10.1063/1.2347713