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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
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
id
807fe3e4-ba13-4d75-a47e-15c983a8e7bf (old id 1409094)
date added to LUP
2009-06-01 15:57:44
date last changed
2017-11-05 04:26:06
@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},
  volume       = {449},
  year         = {2007},
}