Display options
Cite
Aquilante F, Pedersen TB, Lindh R. Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals. J Chem Phys. 2007;126(19):194106doi: 10.1063/1.2736701.
Aquilante, F., Pedersen, T. B., & Lindh, R. (2007). Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals. The Journal of chemical physics, 126(19), 194106. https://doi.org/10.1063/1.2736701
Aquilante, Francesco, et al. "Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals." The Journal of chemical physics vol. 126,19 (2007): 194106. doi: https://doi.org/10.1063/1.2736701
Aquilante F, Pedersen TB, Lindh R. Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals. J Chem Phys. 2007 May 21;126(19):194106. doi: 10.1063/1.2736701. PMID: 17523797.
Copy Download .nbib Format: NLM
Share it on

J Chem Phys. 2007 May 21;126(19):194106. doi: 10.1063/1.2736701.

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals.

The Journal of chemical physics

Francesco Aquilante, Thomas Bondo Pedersen, Roland Lindh

Affiliations

  1. Department of Theoretical Chemistry, Chemical Center, University of Lund, P.O. Box 124, S-22100 Lund, Sweden. [email protected]

PMID: 17523797 DOI: 10.1063/1.2736701

Abstract

The authors propose a new algorithm, "local K" (LK), for fast evaluation of the exchange Fock matrix in case the Cholesky decomposition of the electron repulsion integrals is used. The novelty lies in the fact that rigorous upper bounds to the contribution from each occupied orbital to the exchange Fock matrix are employed. By formulating these inequalities in terms of localized orbitals, the scaling of computing the exchange Fock matrix is reduced from quartic to quadratic with only negligible prescreening overhead and strict error control. Compared to the unscreened Cholesky algorithm, the computational saving is substantial for systems of medium and large sizes. By virtue of its general formulation, the LK algorithm can be used also within the class of methods that employ auxiliary basis set expansions for representing the electron repulsion integrals.

Publication Types