Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems

被引：37

作者：

Bhaskaran-Nair, Kiran ^{[1
]}

Ma, Wenjing ^{[1
]}

Krishnamoorthy, Sriram ^{[1
]}

Villa, Oreste ^{[1
]}

van Dam, Hubertus J. J. ^{[1
]}

Apra, Edoardo ^{[1
]}

Kowalski, Karol ^{[1
]}

机构：

[1] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2013年 / 9卷 / 04期

关键词：

QUANTUM-CHEMISTRY CALCULATIONS; GRAPHICAL PROCESSING UNITS; EXCITED-STATE; EXCITATION-ENERGIES; PERTURBATION-THEORY; MOLECULAR-DYNAMICS; BRILLOUIN-WIGNER; SINGLET FISSION; BASIS-SETS; OPEN-SHELL;

D O I：

10.1021/ct301130u

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A novel parallel algorithm for noniterative multireference coupled cluster (MRCC) theories, which merges recently introduced reference-level parallelism (RLP) [Bhaskaran-Nair, K.; Brabec, J.; Apra, E.; van Dam, H. J. J.; Pittner, J.; Kowalski, K. J. Chem. Phys. 2012, 137, 094112] with the possibility of accelerating numerical calculations using graphics processing units (GPUs) is presented. We discuss the performance of this approach applied to 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 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.

引用

页码：1949 / 1957

页数：9

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