The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators
(2011) In International Journal of Quantum Chemistry 111(2). p.349355 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 N7 to N6, 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 speedup factor larger than O2/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 N7 to N6, 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 speedup factor larger than O2/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 Eh. We demonstrate that the Cholesky algorithm is better suited for studying large systems. (c) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 349355, 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 and Sons
 external identifiers

 wos:000285311400017
 scopus:77958084397
 ISSN
 00207608
 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
 92a31760e25748c0a7f94dd575813c2b (old id 1773875)
 date added to LUP
 20160401 10:08:51
 date last changed
 20210525 05:22:07
@article{92a31760e25748c0a7f94dd575813c2b, 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 N7 to N6, 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 speedup factor larger than O2/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 Eh. We demonstrate that the Cholesky algorithm is better suited for studying large systems. (c) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 349355, 2011}, author = {Lopez Cacheiro, Javier and Pedersen, Thomas and Fernandez, Berta and Sanchez De Meras, Alfredo and Koch, Henrik}, issn = {00207608}, language = {eng}, number = {2}, pages = {349355}, publisher = {John Wiley and 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}, doi = {10.1002/qua.22582}, volume = {111}, year = {2011}, }