Large Scale Many-Body Perturbation Theory calculations: methodological developments, data collections, validation

ORAL

Abstract

Green's function based many-body perturbation theory (MBPT) methods are well established approaches to compute quasiparticle energies and electronic lifetimes. However, their application to large systems -- for instance to heterogeneous systems, nanostructured, disordered, and defective materials -- has been hindered by high computational costs. We will discuss recent MBPT methodological developments leading to an efficient formulation of electron-electron and electron-phonon interactions, and that can be applied to systems with thousands of electrons. Results using a formulation that does not require the explicit calculation of virtual states, nor the storage and inversion of large dielectric matrices will be presented. We will discuss data collections obtained using the WEST code [1], the advantages of the algorithms used in WEST over standard techniques, and the parallel performance. Work done in collaboration with I. Hamada, R. McAvoy, P. Scherpelz, and H. Zheng.\\ [4pt][1] M. Govoni, and G. Galli, "Large scale GW calculations", J. Chem. Theory Comput. 11, 2680 (2015); www.west-code.org.

*This work was supported by MICCoM, as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division and by ANL.

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Authors

  • Marco Govoni

    • Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory
    • Argonne National Laboratory and University of Chicago
    • Materials Science Division, Argonne National Laboratory and Institute for Molecular Engineering, University of Chicago and
    • University of Chicago and Argonne National Laboratory

  • Giulia Galli

    • Univ of Chicago and Argonne National Laboratory
    • Univ of Chicago
    • University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne Natl Lab
    • Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago, Chicago, IL 60637 and Materials Science Division, Argonne National Laboratory, Lemont, IL
    • Institute for Molecular Engineering, University of Chicago and Argonne Natl Lab
    • University of Chicago, Chicago, IL 60637, USA
    • The University of Chicago, Institute for Molecular Engineering and Argonne National Laboratory
    • Argonne National Laboratory and University of Chicago
    • Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne National Laboratory
    • University of Chicago
    • The University of Chicago
    • University of Chicago and Argonne National Laboratory