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
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
Journal title :
Chemical Physics Letters