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Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
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DOI：10.1021/ct800526s.png)
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Abstract
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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.
Keywords:
DENSITY-FUNCTIONAL CALCULATIONS
J MATRIX ENGINE
INTEGRALS
DYNAMICS
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