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Quartic scaling evaluation of canonical scaled opposite spin second-order Møller–Plesset correlation energy using Cholesky decompositions by Francesco Aquilante; Thomas Bondo Pedersen is a Physics and Astronomy article available to read on EtoBox.

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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.

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Author

Francesco Aquilante; Thomas Bondo Pedersen

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2007

Language

EN

Field

Physics and Astronomy (Physical Sciences)