High performance electronic structure engineering

ORAL

Abstract

We discuss the efficiency of a recently proposed method for the calculation of energy levels in condensed and finite systems with density functional theory and many-body perturbation theory at the GW level. We present applications of this technique to the calculation of electronic properties of systems with thousands of electrons, including semiconductor nanoparticles, solid/liquid interfaces and defective materials. In addition we discuss the parallel performance and scalability on high performance architectures of a newly developed code [1], implementing the method.\\[4pt] [1] M. Govoni and G. Galli, Large scale GW calculations, submitted.

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Authors

  • Marco Govoni

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

  • Giulia Galli

    The University of Chicago, Institute for Molecular Engineering, the University of Chicago, University of Chicago, Institute for Molecular Engineering, Institute for Molecular Engineering, University of Chicago, Univ of Chicago, Institute for Molecular Engineering, The University of Chicago; Materials Science Division, Argonne National Laboratory, University of Chicago, Institute for Molecular Engineering, University of Chicago, USA, The Institute for Molecular Engineering, The University of Chicago