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.

*This work was supported by National Science Foundation Grant No. DMR10-1006184, the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at Lawrence Berkeley National Laboratory's NERSC facility

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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