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Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions.
2007 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 449, no 4-6, 354-357 p.Article in journal (Refereed) Published
Abstract [en]

The scaled opposite spin second-order Moller-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.

Place, publisher, year, edition, pages
2007. Vol. 449, no 4-6, 354-357 p.
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Other Basic Medicine
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URN: urn:nbn:se:uu:diva-145685DOI: 10.1016/j.cplett.2007.10.087ISI: 000251857700018OAI: oai:DiVA.org:uu-145685DiVA: diva2:396625
Available from: 2011-02-10 Created: 2011-02-10 Last updated: 2017-12-11Bibliographically approved

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Aquilante, Francesco

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