A Finite Field Algorithm for GW Calculations Beyond the Random Phase Approximation

ORAL

Abstract

The GW approximation is widely used to compute electronic structure of molecules and materials. Most GW calculations are performed within the random phase approximation (RPA). In this talk I will present our recent development of a finite field algorithm to evaluate density response functions beyond the RPA. The algorithm does not require explicit evaluation of empty electronic states and leads to highly scalable calculation on high performance architectures. The algorithm was implemented by coupling the Qbox [qboxcode.org] and WEST [west-code.org] codes. I will present results for molecules, solids and solid-solid interfaces and discuss vertex corrections in GW calculations.

*This work is funded by the Midwest Integrated Center for Computational Materials (MICCoM).

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Presenters

  • He Ma

    • Chemistry Department, University of Chicago
    • Institute for Molecular Engineering, University of Chicago
    • Department of Chemistry and Institute for Molecular Engineering, University of Chicago

Authors

  • He Ma

    • Chemistry Department, University of Chicago
    • Institute for Molecular Engineering, University of Chicago
    • Department of Chemistry and Institute for Molecular Engineering, University of Chicago

  • Marco Govoni

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

  • Giulia Galli

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

  • Francois Gygi

    • Department of Computer Science, University of California Davis
    • University of California, Davis
    • Univ of California - Davis