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

0377163 - ÚFCH JH 2013 RIV US eng J - Článek v odborném periodiku
Brabec, Jiří - Pittner, Jiří - van Dam, H. J. J. - Apra, E. - Kowalski, K.
Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism.
Journal of Chemical Theory and Computation. Roč. 8, č. 2 (2012), s. 487-497. ISSN 1549-9618. E-ISSN 1549-9626
Grant CEP: GA ČR GAP208/11/2222
Výzkumný záměr: CEZ:AV0Z40400503
Klíčová slova: Blast forum standard * Hilbert-space * State-universal
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 5.389, rok: 2012

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. A 1981, 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].
Trvalý link: http://hdl.handle.net/11104/0209402