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Start Over Topic brillouin scattering Topic iterative methods (mathematics) Topic mathematical models Publication Type Academic Journals Publisher american institute of physics

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1. Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism.

Author

Bhaskaran-Nair, Kiran, Brabec, Jirˇí, Aprà, Edoardo, van Dam, Hubertus J. J., Pittner, Jirˇí, and Kowalski, Karol

Subjects
*BRILLOUIN scattering, *CLUSTER analysis (Statistics), *MATHEMATICAL models, *MOLECULAR shapes, *PERFORMANCE evaluation, *ITERATIVE methods (Mathematics), *ISOMERS
Abstract

In this paper we discuss the performance of the non-iterative state-specific multireference coupled cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee's MRCC models based on the manifold of singly and doubly excited cluster amplitudes (BW-MRCCSD and Mk-MRCCSD, respectively) are tested and compared with exact full configuration interaction results for small systems (H2O, N2, and Be3). For the larger systems (naphthyne isomers) the BW-MRCC and Mk-MRCC methods with iterative singles, doubles, and non-iterative triples (BW-MRCCSD(T) and Mk-MRCCSD(T)) are compared against the results obtained with single reference coupled cluster methods. We also report on the parallel performance of the non-iterative implementations based on the use of processor groups. [ABSTRACT FROM AUTHOR]

Published
2012
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