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Efficient parallel implementation of the CCSD external exchange operator and the perturbative triples (T) Energy calculation

Publication ,  Journal Article
Janowski, T; Pulay, P
Published in: Journal of Chemical Theory and Computation
October 14, 2008

A new, efficient parallel algorithm is presented for the most expensive step in coupled cluster singles and doubles (CCSD) energy calculations, the external exchange operator (EEO). The new implementation requires much less input/output than our previous algorithm and takes better advantage of integral screening. It is formulated as a series of matrix multiplications. Both the atomic orbital integrals and the corresponding CC coefficients are broken up into smaller blocks to diminish the memory requirement. Integrals are presorted to make their sparsity pattern more regular. This allows the simultaneous use of two normally conflicting techniques for speeding up the CCSD procedure: the use of highly efficient dense matrix multiplication routines and the efficient utilization of sparsity. We also describe an efficient parallel implementation of the perturbative triples correction to CCSD and related methods. Using the Array Files tool for distributed filesystems, parallelization is straightforward and does not compromise efficiency. Representative timings are shown for calculations with 282-1528 atomic orbitals, 68-228 correlated electrons, and various symmetries, C1 to C2h © 2008 American Chemical Society.

Duke Scholars

Published In

Journal of Chemical Theory and Computation

DOI

ISSN

1549-9618

Publication Date

October 14, 2008

Volume

4

Issue

10

Start / End Page

1585 / 1592

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
  • 0601 Biochemistry and Cell Biology
  • 0307 Theoretical and Computational Chemistry
 

Citation

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Janowski, T., & Pulay, P. (2008). Efficient parallel implementation of the CCSD external exchange operator and the perturbative triples (T) Energy calculation. Journal of Chemical Theory and Computation, 4(10), 1585–1592. https://doi.org/10.1021/ct800142f
Janowski, T., and P. Pulay. “Efficient parallel implementation of the CCSD external exchange operator and the perturbative triples (T) Energy calculation.” Journal of Chemical Theory and Computation 4, no. 10 (October 14, 2008): 1585–92. https://doi.org/10.1021/ct800142f.
Janowski T, Pulay P. Efficient parallel implementation of the CCSD external exchange operator and the perturbative triples (T) Energy calculation. Journal of Chemical Theory and Computation. 2008 Oct 14;4(10):1585–92.
Janowski, T., and P. Pulay. “Efficient parallel implementation of the CCSD external exchange operator and the perturbative triples (T) Energy calculation.” Journal of Chemical Theory and Computation, vol. 4, no. 10, Oct. 2008, pp. 1585–92. Scopus, doi:10.1021/ct800142f.
Janowski T, Pulay P. Efficient parallel implementation of the CCSD external exchange operator and the perturbative triples (T) Energy calculation. Journal of Chemical Theory and Computation. 2008 Oct 14;4(10):1585–1592.
Journal cover image

Published In

Journal of Chemical Theory and Computation

DOI

ISSN

1549-9618

Publication Date

October 14, 2008

Volume

4

Issue

10

Start / End Page

1585 / 1592

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
  • 0601 Biochemistry and Cell Biology
  • 0307 Theoretical and Computational Chemistry