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Brabec J, Pittner J, van Dam HJ, et al. Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism. J Chem Theory Comput. 2012;8(2):487-97doi: 10.1021/ct200809m.
Brabec, J., Pittner, J., van Dam, H. J., Aprà, E., & Kowalski, K. (2012). Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism. Journal of chemical theory and computation, 8(2), 487-97. https://doi.org/10.1021/ct200809m
Brabec, Jiří, et al. "Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism." Journal of chemical theory and computation vol. 8,2 (2012): 487-97. doi: https://doi.org/10.1021/ct200809m
Brabec J, Pittner J, van Dam HJ, Aprà E, Kowalski K. Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism. J Chem Theory Comput. 2012 Feb 14;8(2):487-97. doi: 10.1021/ct200809m. Epub 2012 Feb 01. PMID: 26596599.
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J Chem Theory Comput. 2012 Feb 14;8(2):487-97. doi: 10.1021/ct200809m. Epub 2012 Feb 01.

Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism.

Journal of chemical theory and computation

Jiří Brabec, Jiří Pittner, Hubertus J J van Dam, Edoardo Aprà, Karol Kowalski

Affiliations

  1. J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, CZ-18223 Prague 8, Czech Republic.
  2. William R. Wiley Environmental Molecular Science Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, United States.

PMID: 26596599 DOI: 10.1021/ct200809m

Abstract

A novel algorithm for implementing a general type of multireference coupled-cluster (MRCC) theory based on the Jeziorski-Monkhorst exponential ansatz [Jeziorski, B.; Monkhorst, H. J. Phys. Rev. A1981, 24, 1668] is introduced. The proposed algorithm utilizes processor groups to calculate the equations for the MRCC amplitudes. In the basic formulation, each processor group constructs the equations related to a specific subset of references. By flexible choice of processor groups and subset of reference-specific sufficiency conditions designated to a given group, one can ensure optimum utilization of available computing resources. The performance of this algorithm is illustrated on the examples of the Brillouin-Wigner and Mukherjee MRCC methods with singles and doubles (BW-MRCCSD and Mk-MRCCSD). A significant improvement in scalability and in reduction of time to solution is reported with respect to recently reported parallel implementation of the BW-MRCCSD formalism [Brabec, J.; van Dam, H. J. J.; Kowalski, K.; Pittner, J. Chem. Phys. Lett.2011, 514, 347].

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