The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1773875
- author
- Lopez Cacheiro, Javier ; Pedersen, Thomas LU ; Fernandez, Berta ; Sanchez De Meras, Alfredo and Koch, Henrik
- organization
- publishing date
- 2011
- 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 Inc.
- external identifiers
-
- wos:000285311400017
- scopus:77958084397
- ISSN
- 0020-7608
- DOI
- 10.1002/qua.22582
- 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
- 92a31760-e257-48c0-a7f9-4dd575813c2b (old id 1773875)
- date added to LUP
- 2016-04-01 10:08:51
- date last changed
- 2023-02-02 23:59:18
@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}}, keywords = {{orbital energy denominators; CCSD(T); Cholesky decomposition; scaling; reduced}}, language = {{eng}}, number = {{2}}, pages = {{349--355}}, publisher = {{John Wiley & Sons Inc.}}, 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}}, doi = {{10.1002/qua.22582}}, volume = {{111}}, year = {{2011}}, }