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• W2093641586 startingPage "1287" @default.
• W2093641586 abstract "The coupled cluster (CC) ansatz is generally recognized as providing one of the best wave function-based descriptions of electronic correlation in small- and medium-sized molecules. The fact that the CC equations with double excitations (CCD) may be expressed as a handful of dense matrix−matrix multiplications makes it an ideal method to be ported to graphics processing units (GPUs). We present our implementation of the spin-free CCD equations in which the entire iterative procedure is evaluated on the GPU. The GPU-accelerated algorithm readily achieves a factor of 4−5 speedup relative to the multithreaded CPU algorithm on same-generation hardware. The GPU-accelerated algorithm is approximately 8−12 times faster than Molpro, 17−22 times faster than NWChem, and 21−29 times faster than GAMESS for each CC iteration. Single-precision GPU-accelerated computations are also performed, leading to an additional doubling of performance. Single-precision errors in the energy are typically on the order of 10−6 hartrees and can be improved by about an order of magnitude by performing one additional iteration in double precision." @default.
• W2093641586 created "2016-06-24" @default.
• W2093641586 creator A5059776754 @default.
• W2093641586 creator A5081388506 @default.
• W2093641586 date "2011-04-15" @default.
• W2093641586 modified "2023-10-10" @default.
• W2093641586 title "Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method" @default.
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• W2093641586 doi "https://doi.org/10.1021/ct100584w" @default.
• W2093641586 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26610123" @default.
• W2093641586 hasPublicationYear "2011" @default.
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