Optimizing GW for Petascale HPC and Beyond

ORAL

Abstract

The traditional GW-Bethe-Salpeter (BSE) approach has, in practice, been prohibitively expensive on systems with more than 50 atoms. We show that through a combination of methodological and algorithmic improvements, the standard GW-BSE approach can be applied to systems with hundreds of atoms. We will discuss the massively parallel GW-BSE implementation in the BerkeleyGW package (on-top of common DFT packages) including the importance of hybrid MPI-OpenMP parallelism, parallel IO and library performance. We will discuss optimization strategies for and performance on many-core architectures.

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Authors

  • Jack Deslippe

    Lawrence Berkeley National Lab

  • Andrew Canning

    Lawrence Berkeley National Lab, Computational Research Division, Lawrence Berkeley National Laboratory

  • Yousef Saad

    University of Minnesota

  • James R. Chelikowsky

    University of Texas at Austin, Institute of Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX

  • Steven.G. Louie

    Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, UC Berkeley physics/ LBNL MSD, Dept. of Physics UC Berkeley and Lawrence Berkeley National Lab, University of California - Berkeley, Lawrence Berkeley National Laboratory, Physics Department, UC Berkeley and Lawrence Berkeley National Lab, University of California at Berkeley, University of California, Berkeley, UC Berkeley and Lawrence Berkeley National Laboratory, Univ of California - Berkeley, Dept. of Physics, University of California, Berkeley and Materials Science Division, Lawrence Berkeley National Laboratory