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DOE OSTI · 1086380

Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems

Bhaskaran-Nair, Kiran·Ma, Wenjing·Krishnamoorthy, Sriram·Villa, Oreste·van Dam, Hubertus JJ·Apra, Edoardo·Kowalski, Karol
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Abstract

A novel parallel algorithm for non-iterative multireference coupled cluster (MRCC) theories, which merges recently introduced reference-level parallelism (RLP) [K. Bhaskaran-Nair, J.Brabec, E. Aprà, H.J.J. van Dam, J. Pittner, K. Kowalski, J. Chem. Phys. 137, 094112 (2012)] with the possibility of accelerating numerical calculations using graphics processing unit (GPU) is presented. We discuss the performance of this algorithm on the example of the MRCCSD(T) method (iterative singles and doubles and perturbative triples), where the corrections due to triples are added to the diagonal elements of the MRCCSD (iterative singles and doubles) effective Hamiltonian matrix. The performance of the combined RLP/GPU algorithm is illustrated on the example of the Brillouin-Wigner (BW) and Mukherjee (Mk) state-specific MRCCSD(T) formulations.

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Brillouin-WignercalculationsEnvironmental Molecular Sciences LaboratoryGPUMukherjeeMultireference coupled clusterparallel

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Bhaskaran-Nair, Kiran, Ma, Wenjing, Krishnamoorthy, Sriram, Villa, Oreste, van Dam, Hubertus JJ, Apra, Edoardo, Kowalski, Karol. 2013-04-09. Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems. https://doi.org/10.1021/ct301130u

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Iterative universal state selective correction for the Brillouin-Wigner multireference coupled-cluster theory

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