Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism
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- 作者：Ji艡铆 Brabec ; Ji艡铆 Pittner ; Hubertus J. J. van Dam ; Edoardo Apr脿 ; Karol Kowalski
- 刊名：Journal of Chemical Theory and Computation
- 出版年：2012
- 出版时间：February 14, 2012
- 年：2012
- 卷：8
- 期：2
- 页码：487-497
- 全文大小：457K
- 年卷期：v.8,no.2(February 14, 2012)
- ISSN：1549-9626
文摘
A novel algorithm for implementing a general type of multireference coupled-cluster (MRCC) theory based on the Jeziorski鈥揗onkhorst 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鈥揥igner 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].