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

Francesco Aquilante; Thomas Pedersen

doi:10.1016/j.cplett.2007.10.087

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

Francesco Aquilante, Thomas Pedersen

Computational Chemistry

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Abstract

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. (C) 2007 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	354-357
Journal	Chemical Physics Letters
Volume	449
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2007.10.087
Publication status	Published - 2007

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Subject classification (UKÄ)

Theoretical Chemistry

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10.1016/j.cplett.2007.10.087

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title = "Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions",

abstract = "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. (C) 2007 Elsevier B.V. All rights reserved.",

author = "Francesco Aquilante and Thomas Pedersen",

note = "The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)",

year = "2007",

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AU - Aquilante, Francesco

AU - Pedersen, Thomas

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

PY - 2007

Y1 - 2007

N2 - 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. (C) 2007 Elsevier B.V. All rights reserved.

AB - 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. (C) 2007 Elsevier B.V. All rights reserved.

U2 - 10.1016/j.cplett.2007.10.087

DO - 10.1016/j.cplett.2007.10.087

M3 - Article

SN - 0009-2614

VL - 449

SP - 354

EP - 357

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

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

Abstract

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