Q-MP2-OS: Møller-Plesset Correlation Energy by Quadrature

Giuseppe M.J. Barca*, Simon C. Mckenzie, Nathaniel J. Bloomfield, Andrew T.B. Gilbert, Peter M.W. Gill

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    10 Citations (Scopus)

    Abstract

    We present a quadrature-based algorithm for computing the opposite-spin component of the MP2 correlation energy which scales quadratically with basis set size and is well-suited to large-scale parallelization. The key ideas, which are rooted in the earlier work of Hirata and co-workers, are to abandon all two-electron integrals, recast the energy as a seven-dimensional integral, approximate that integral by quadrature, and employ a cutoff strategy to minimize the number of intermediate quantities. We discuss our implementation in detail and show that it parallelizes almost perfectly on 840 cores for cyclosporine (a molecule with roughly 200 atoms), exhibits O(N2) scaling for a sequence of polyglycines, and is principally limited by the accuracy of its quadrature.

    Original languageEnglish
    Pages (from-to)1568-1577
    Number of pages10
    JournalJournal of Chemical Theory and Computation
    Volume16
    Issue number3
    DOIs
    Publication statusPublished - 10 Mar 2020

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