• Title of article

    Quartic scaling evaluation of canonical scaled opposite spin second-order Møller–Plesset correlation energy using Cholesky decompositions

  • Author/Authors

    Aquilante، نويسنده , , Francesco and Pedersen، نويسنده , , Thomas Bondo، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2007
  • Pages
    4
  • From page
    354
  • To page
    357
  • Abstract
    The scaled opposite spin second-order Møller–Plesset (SOS-MP2) energy expression is reformulated using Cholesky decomposition of the amplitude matrix. The resulting algorithm requires an auxiliary basis or Cholesky representation of the two-electron integrals and shows fourth-order scaling with system size. Based on an analysis of operation counts, we estimate that the present approach is computationally advantageous compared to the analogous fourth-order algorithms that employ Laplace transforms.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2007
  • Journal title
    Chemical Physics Letters
  • Record number

    1923159