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- W2029130189 abstract "We demonstrate the use of graphical processing units (GPUs) to carry out complete self-consistent-field calculations for molecules with as many as 453 atoms (2131 basis functions). Speedups ranging from 28× to 650× are achieved as compared to a mature third-party quantum chemistry program (GAMESS) running on a traditional CPU. The computational organization used to construct the Coulomb and exchange operators is discussed. We also present results using three GPUs in parallel, combining coarse and fine-grained parallelism." @default.
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- W2029130189 date "2009-03-06" @default.
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- W2029130189 title "Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation" @default.
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- W2029130189 doi "https://doi.org/10.1021/ct800526s" @default.
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