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

Aquilante, Francesco LU and Pedersen, Thomas LU (2007) In Chemical Physics Letters 449(4-6). p.354-357
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.
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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
449
issue
4-6
pages
354 - 357
publisher
Elsevier
external identifiers
  • wos:000251857700018
  • scopus:36348979989
ISSN
0009-2614
DOI
10.1016/j.cplett.2007.10.087
language
English
LU publication?
yes
additional info
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)
id
807fe3e4-ba13-4d75-a47e-15c983a8e7bf (old id 1409094)
date added to LUP
2016-04-01 16:01:27
date last changed
2023-04-07 20:07:41
@article{807fe3e4-ba13-4d75-a47e-15c983a8e7bf,
  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       = {{Aquilante, Francesco and Pedersen, Thomas}},
  issn         = {{0009-2614}},
  language     = {{eng}},
  number       = {{4-6}},
  pages        = {{354--357}},
  publisher    = {{Elsevier}},
  series       = {{Chemical Physics Letters}},
  title        = {{Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions}},
  url          = {{http://dx.doi.org/10.1016/j.cplett.2007.10.087}},
  doi          = {{10.1016/j.cplett.2007.10.087}},
  volume       = {{449}},
  year         = {{2007}},
}