title: Massively Multicore Parallelization of Kohn-Sham Theory.
abstract: 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.
authors.affiliation: Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, BS8 1TS, United Kingdom, and ClearSpeed Technology plc, 3110 Great Western Court, Hunts Ground Road, Bristol, BS34 8HP, United Kingdom.
authors.forename: Philip
authors.initials: P
authors.lastname: Brown
authors.affiliation: Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, BS8 1TS, United Kingdom, and ClearSpeed Technology plc, 3110 Great Western Court, Hunts Ground Road, Bristol, BS34 8HP, United Kingdom.
authors.forename: Christopher
authors.initials: C
authors.lastname: Woods
authors.affiliation: Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, BS8 1TS, United Kingdom, and ClearSpeed Technology plc, 3110 Great Western Court, Hunts Ground Road, Bristol, BS34 8HP, United Kingdom.
authors.forename: Simon
authors.initials: S
authors.lastname: McIntosh-Smith
authors.affiliation: Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, BS8 1TS, United Kingdom, and ClearSpeed Technology plc, 3110 Great Western Court, Hunts Ground Road, Bristol, BS34 8HP, United Kingdom.
authors.forename: Frederick R
authors.initials: FR
authors.lastname: Manby