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The CCSD(T) model with Cholesky decomposition of orbital energy denominators
Author(s) -
Cacheiro Javier López,
Pedersen Thomas Bondo,
Fernández Berta,
De Merás Alfredo Sánchez,
Koch Henrik
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22582
Subject(s) - cholesky decomposition , atomic orbital , decomposition , minimum degree algorithm , coupled cluster , chemistry , computational chemistry , mathematics , computer science , physics , incomplete cholesky factorization , quantum mechanics , molecule , eigenvalues and eigenvectors , organic chemistry , electron
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 μ E h . We demonstrate that the Cholesky algorithm is better suited for studying large systems. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011