First-principles calculations of quasiparticle energies of open-shell condensed matter systems

ORAL

Abstract

We present a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self energy and, in particular, its poles. We achieve this by constructing the self energy from appropriately chosen mean-field theories on a fine frequency grid. We present results for the nitrogen dioxide molecule and the negatively charged nitrogen-vacancy defect in diamond, which are in good agreement with experiment and other high-level theories.

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Authors

  • Johannes Lischner

    UC Berkeley and Lab Berkeley National Lab

  • Jack Deslippe

    University of California at Berkeley and Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, UC Berkeley

  • Manish Jain

    Department of Physics, University of California, Berkeley and Lawrence Berkeley National Laboratory, University of California, Berkeley and Lawrence Berkeley National Laboratory, UC Berkeley and Lab Berkeley National Lab

  • Steven G. Louie

    U. C. Berkeley and Lawrence Berkeley National Laboratory, University of California at Berkeley and Lawrence Berkeley National Lab, University of California at Berkeley and Lawrence Berkeley National Laboratory, University of California, Berkeley and Lawrence Berkeley National Laboratory, Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, UC Berkeley and Lab Berkeley National Lab