Massively Multicore Parallelization of Kohn-Sham Theory.

  title={Massively Multicore Parallelization of Kohn-Sham Theory.},
  author={Philip G. Brown and Christopher J. Woods and Simon McIntosh-Smith and Frederick R. Manby},
  journal={Journal of chemical theory and computation},
  volume={4 10},
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.