Two-Electron Integrals over Gaussian Geminals

Giuseppe M.J. Barca, Peter M.W. Gill*

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    16 Citations (Scopus)

    Abstract

    The evaluation of contracted two-electron integrals over a Gaussian geminal operator is pivotal to diverse quantum chemistry methods. In this article, using the unique factorization properties and the sparsity of these integrals, a novel, near-optimal computation algorithm is presented. Our method employs a combination of recently developed upper bounds, recurrence relations in the spirit of the Head-Gordon-Pople approach, and late- and early-contraction paths in the PRISM style. A detailed study of the FLOP (floating-point operations) cost reveals that the new algorithm is computationally much cheaper than any other previous scheme.

    Original languageEnglish
    Pages (from-to)4915-4924
    Number of pages10
    JournalJournal of Chemical Theory and Computation
    Volume12
    Issue number10
    DOIs
    Publication statusPublished - 11 Oct 2016

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