Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 9, Issue 2, Pages 965-976Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct300754n
Keywords
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Funding
- NSF [MCB-0211639]
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Electron repulsion integral (ERI) calculation on graphical processing units (GPUs) can significantly accelerate quantum chemical calculations. Herein, the ab initio self-consistent-field (SCF) calculation is implemented on GPUs using recurrence relations, which is one of the fastest ERI evaluation algorithms currently available. A direct-SCF scheme to assemble the Fock matrix efficiently is presented, wherein ERIs are evaluated on-the-fly to avoid CPU-GPU data transfer, a well-known architectural bottleneck in CPU specific computation. Realized speedups on GPUs reach 10-100 times relative to traditional CPU nodes, with accuracies of better than 1 X 10(-7) for systems with more than 4000 basis functions.
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