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Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry
Univ Bologna, Dipartimento Chim G Ciamician, Bologna, Italy..
Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA USA.;Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA..
Univ Oslo, Dept Chem, Ctr Theoret & Computat Chem, Oslo, Norway..
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0002-0684-7689
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2017 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, no 17-18, 2052-2064 p.Article in journal (Refereed) Published
Abstract [en]

The density-fitting technique for approximating electron-repulsion integrals relies on the quality of auxiliary basis sets. These are commonly obtained through data fitting, an approach that presents some shortcomings. On the other hand, it is possible to derive auxiliary basis sets by removing elements from the product space of both contracted and primitive orbitals by means of a particular form of inner projection technique that has come to be known as Cholesky decomposition (CD). This procedure allows for on-the-fly construction of auxiliary basis sets that may be used in conjunction with any quantum chemical method, i.e. unbiased auxiliary basis sets. One key feature of these sets is that they represent the electron-repulsion integral matrix in atomic orbital basis with an accuracy that can be systematically improved. Another key feature is represented by the fact that locality of fitting coefficients is obtained even with the long-ranged Coulomb metric, as result of integral accuracy. Here we report on recent advances in the development of the CD-based density fitting technology. In particular, the implementation of analytical gradients algorithms is reviewed and the present status of local formulations - potentially linear scaling - is analysed in detail.

Place, publisher, year, edition, pages
TAYLOR & FRANCIS LTD , 2017. Vol. 115, no 17-18, 2052-2064 p.
Keyword [en]
Quantum chemistry, Lowdin's inner projections, Cholesky decomposition, density fitting, linear scaling
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-334507DOI: 10.1080/00268976.2017.1284354ISI: 000408727700008OAI: oai:DiVA.org:uu-334507DiVA: diva2:1165943
Available from: 2017-12-14 Created: 2017-12-14 Last updated: 2017-12-14Bibliographically approved

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Fernández Galván, IgnacioLindh, Roland

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