GW Calculations of Materials on the Intel Xeon-Phi Architecture

ORAL

Abstract

Intel Xeon-Phi processors are expected to power a large number of High-Performance Computing (HPC) systems around the United States and the world in the near future. We evaluate the ability of GW and pre-requisite Density Functional Theory (DFT) calculations for materials on utilizing the Xeon-Phi architecture. We describe the optimization process and performance improvements achieved. We find that the GW method, like other higher level Many-Body methods beyond standard local/semilocal approximations to Kohn-Sham DFT, is particularly well suited for many-core architectures due to the ability to exploit a large amount of parallelism over plane-waves, band-pairs and frequencies.

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Authors

  • Jack Deslippe

    LBNL

  • Felipe H. da Jornada

    UC Berkeley and Lawrence Berkeley National Lab, Physics Department, UC Berkeley and Lawrence Berkeley National Lab, UC Berkeley and LNBL

  • Derek Vigil-Fowler

    NREL

  • Ariel Biller

    Weizmann Institute of Science

  • Jim Chelikowsky

    Univ of Texas, Austin, UT Austin, The University of Texas at Austin

  • Steven G. Louie

    University of California at Berkeley and Lawrence Berkeley National Lab, Physics Department, UC Berkeley and Lawrence Berkeley National Lab, University of California at Berkeley, University of California, Berkeley, University of California at Berkeley and Lawrence Berkeley National Laboratory, UC Berkeley and LBNL, UCB Physics and LBNL MSD