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The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators

Lopez Cacheiro, Javier; Pedersen, Thomas LU ; Fernandez, Berta; Sanchez De Meras, Alfredo and Koch, Henrik (2011) In International Journal of Quantum Chemistry 111(2). p.349-355
Abstract
A new implementation of the coupled cluster singles and doubles with approximate triples correction method [CCSD(T)] using Cholesky decomposition of the orbital energy denominators is described. The new algorithm reduces the scaling of CCSD(T) from N-7 to N-6, where N is the number of orbitals. The Cholesky decomposition is carried out using simple analytical expressions that allow us to evaluate a priori the order in which the decomposition should be carried out and to obtain the relevant parts of the vectors whenever needed in the calculation. Several benchmarks have been carried out comparing the performance of the conventional and Cholesky CCSD(T) implementations. The Cholesky implementation shows a speed-up factor larger than O-2/V,... (More)
A new implementation of the coupled cluster singles and doubles with approximate triples correction method [CCSD(T)] using Cholesky decomposition of the orbital energy denominators is described. The new algorithm reduces the scaling of CCSD(T) from N-7 to N-6, where N is the number of orbitals. The Cholesky decomposition is carried out using simple analytical expressions that allow us to evaluate a priori the order in which the decomposition should be carried out and to obtain the relevant parts of the vectors whenever needed in the calculation. Several benchmarks have been carried out comparing the performance of the conventional and Cholesky CCSD(T) implementations. The Cholesky implementation shows a speed-up factor larger than O-2/V, where O is the number of occupied and V the number of virtual orbitals, and in general at most 5 vectors are needed to get a precision of mu E-h. We demonstrate that the Cholesky algorithm is better suited for studying large systems. (c) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 349-355, 2011 (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
orbital energy denominators, CCSD(T), Cholesky decomposition, scaling, reduced
in
International Journal of Quantum Chemistry
volume
111
issue
2
pages
349 - 355
publisher
John Wiley & Sons
external identifiers
  • wos:000285311400017
  • scopus:77958084397
ISSN
0020-7608
DOI
10.1002/qua.22582
language
English
LU publication?
yes
id
92a31760-e257-48c0-a7f9-4dd575813c2b (old id 1773875)
date added to LUP
2011-02-01 10:41:11
date last changed
2017-06-25 03:06:53
@article{92a31760-e257-48c0-a7f9-4dd575813c2b,
  abstract     = {A new implementation of the coupled cluster singles and doubles with approximate triples correction method [CCSD(T)] using Cholesky decomposition of the orbital energy denominators is described. The new algorithm reduces the scaling of CCSD(T) from N-7 to N-6, where N is the number of orbitals. The Cholesky decomposition is carried out using simple analytical expressions that allow us to evaluate a priori the order in which the decomposition should be carried out and to obtain the relevant parts of the vectors whenever needed in the calculation. Several benchmarks have been carried out comparing the performance of the conventional and Cholesky CCSD(T) implementations. The Cholesky implementation shows a speed-up factor larger than O-2/V, where O is the number of occupied and V the number of virtual orbitals, and in general at most 5 vectors are needed to get a precision of mu E-h. We demonstrate that the Cholesky algorithm is better suited for studying large systems. (c) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 349-355, 2011},
  author       = {Lopez Cacheiro, Javier and Pedersen, Thomas and Fernandez, Berta and Sanchez De Meras, Alfredo and Koch, Henrik},
  issn         = {0020-7608},
  keyword      = {orbital energy denominators,CCSD(T),Cholesky decomposition,scaling,reduced},
  language     = {eng},
  number       = {2},
  pages        = {349--355},
  publisher    = {John Wiley & Sons},
  series       = {International Journal of Quantum Chemistry},
  title        = {The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators},
  url          = {http://dx.doi.org/10.1002/qua.22582},
  volume       = {111},
  year         = {2011},
}