Efficient sparse matrix algorithm to speed up the calculation of the ladder term in coupled cluster programs

Zoltán Pillió, A. Tajti, P. Szalay

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

A new algorithm is presented for the calculation of the ladder-type term of the coupled cluster singles and doubles (CCSD) equations using two-electron integrals in atomic orbital (AO) basis. The method is based on an orbital grouping scheme, which results in an optimal partitioning of the AO integral matrix into sparse and dense blocks allowing efficient matrix multiplication. Carefully chosen numerical tests have been performed to analyze the performance of all aspects of the new algorithm. It is shown that the suggested scheme allows an efficient utilization of modern highly parallel architectures and devices in CCSD calculations. Details of the implementation in the development version of CFOUR quantum chemical program package are also presented.

Original languageEnglish
Pages (from-to)3108-3118
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume8
Issue number9
DOIs
Publication statusPublished - Sep 11 2012

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Ladders
ladders
orbitals
Parallel architectures
matrices
multiplication
Electrons
electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

Cite this

Efficient sparse matrix algorithm to speed up the calculation of the ladder term in coupled cluster programs. / Pillió, Zoltán; Tajti, A.; Szalay, P.

In: Journal of Chemical Theory and Computation, Vol. 8, No. 9, 11.09.2012, p. 3108-3118.

Research output: Contribution to journalArticle

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