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Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 126, no 19, 194106- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2007. Vol. 126, no 19, 194106- p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143891DOI: 10.1063/1.2736701PubMedID: 17523797OAI: oai:DiVA.org:uu-143891DiVA: diva2:392363
Available from: 2011-01-26 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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