Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications

László Gyevi-Nagy, Mihály Kállay, Péter R. Nagy

Research output: Contribution to journalArticle

1 Citation (Scopus)


A completely integral-direct, disk I/O, and network traffic economic coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] implementation has been developed relying on the density-fitting approximation. By fully exploiting the permutational symmetry, the presented algorithm is highly operation count and memory-efficient. Our measurements demonstrate excellent strong scaling achieved via hybrid MPI/OpenMP parallelization and a highly competitive, 60-70% utilization of the theoretical peak performance on up to hundreds of cores. The terms whose evaluation time becomes significant only for small-to medium-sized examples have also been extensively optimized. Consequently, high performance is also expected for systems appearing in extensive data sets used, e.g., for density functional or machine learning parametrizations, and in calculations required for certain reduced-cost or local approximations of CCSD(T), such as in our local natural orbital scheme [LNO-CCSD(T)]. The efficiency of this implementation allowed us to perform some of the largest CCSD(T) calculations ever presented for systems of 31-43 atoms and 1037-1569 orbitals using only four to eight many-core CPUs and 1-3 days of wall time. The resulting 13 correlation energies and the 12 corresponding reaction energies and barrier heights are added to our previous benchmark set collecting reference CCSD(T) results of molecules at the applicability limit of current implementations.

Original languageEnglish
Pages (from-to)366-384
Number of pages19
JournalJournal of chemical theory and computation
Issue number1
Publication statusPublished - Jan 14 2020

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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