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

• DOI: 10.1021/ct200809m
• Publication Date: 2012-01-11T21:30:04Z
• Authors: Jiří Brabec; Jiří Pittner; Hubertus J. J. va...; Edoardo Aprà; Karol Kowalski
• Keywords: Coupled cluster; Ansatz; Formalism (music)

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 utilizes processor groups to calculate equations MRCC amplitudes. In basic formulation, each group constructs related specific subset references. By flexible choice and reference-specific sufficiency conditions designated given group, one can ensure optimum utilization available computing resources. performance this illustrated examples Brillouin-Wigner Mukherjee methods with singles doubles (BW-MRCCSD Mk-MRCCSD). significant improvement in scalability reduction time solution reported respect recently parallel implementation BW-MRCCSD formalism [Brabec, J.; van Dam, Kowalski, K.; Pittner, Chem. Lett.2011, 514, 347].