Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 5, Issue 4, Pages 1004-1015Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct800526s
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Funding
- National Science Foundation [CHE-06-26354, DMR03025939]
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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 28x to 650x 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.
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