Parallel implementation of multireference coupled-cluster theories based on the reference-level parallelism
Journal Article
·
· Journal of Chemical Theory and Computation
A novel algorithm for implementing general type of multireference coupled-cluster (MRCC) theory based on the Jeziorski-Monkhorst exponential Ansatz [B. Jeziorski, H.J. Monkhorst, Phys. Rev. A 24, 1668 (1981)] 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 assure 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 [J.Brabec, H.J.J. van Dam, K. Kowalski, J. Pittner, Chem. Phys. Lett. 514, 347 (2011)].
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- DOE Office of Science; USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1036400
- Report Number(s):
- PNNL-SA-84133; 44892
- Journal Information:
- Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 2 Vol. 8; ISSN 1549-9618
- Country of Publication:
- United States
- Language:
- English
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