title: Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism.
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].
authors.affiliation: J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, CZ-18223 Prague 8, Czech Republic.
authors.forename: Jiří
authors.initials: J
authors.lastname: Brabec
authors.affiliation: J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, CZ-18223 Prague 8, Czech Republic.
authors.forename: Jiří
authors.initials: J
authors.lastname: Pittner
authors.affiliation: William R. Wiley Environmental Molecular Science Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, United States.
authors.forename: Hubertus J J
authors.initials: HJ
authors.lastname: van Dam
authors.affiliation: William R. Wiley Environmental Molecular Science Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, United States.
authors.forename: Edoardo
authors.initials: E
authors.lastname: Aprà
authors.affiliation: William R. Wiley Environmental Molecular Science Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, United States.
authors.forename: Karol
authors.initials: K
authors.lastname: Kowalski