Quartic scaling evaluation of canonical scaled opposite spin second-order Moller-Plesset correlation energy using Cholesky decompositions
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1409094
- author
- Aquilante, Francesco LU and Pedersen, Thomas LU
- organization
- publishing date
- 2007
- 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}}, }