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The CCSD(T) Model W...
The CCSD(T) Model With Cholesky Decomposition of Orbital Energy Denominators
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Lopez Cacheiro, Javier (author)
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- Pedersen, Thomas (author)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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Fernandez, Berta (author)
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Sanchez De Meras, Alfredo (author)
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Koch, Henrik (author)
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(creator_code:org_t)
- 2010-11-23
- 2011
- English.
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In: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608. ; 111:2, s. 349-355
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Abstract
Subject headings
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- 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
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- orbital energy denominators
- CCSD(T)
- Cholesky decomposition
- scaling
- reduced
Publication and Content Type
- art (subject category)
- ref (subject category)
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