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.

*Support provided by the SCIDAC program, Department of Energy, Office of Science, Advanced Scientic Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-AC02-05CH11231 (LBNL)

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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