Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 4, Issue 10, Pages 1620-1626Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct800261j
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Funding
- School of Chemistry, University of Bristol
- ClearSpeed Technology plc
- Royal Society
- Engineering and Physical Sciences Research Council [EP/F010516/1] Funding Source: researchfish
- EPSRC [EP/F010516/1] Funding Source: UKRI
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A multicore parallelization of Kohn-Sham density functional theory is described, using an accelerator technology made by ClearSpeed Technology. Efficiently scaling parallelization over 2304 cores is achieved. To deliver this degree of parallelism, the Coulomb problem is reformulated to use Poisson density fitting with numerical quadrature of the required three-index integrals; extensive testing reveals negligible errors from the additional approximations.
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