A Plane-Wave Implementation of Quasiparticle Self-Consistent GW (QSGW)

ORAL

Abstract

The use of GW techniques in calculating the quasiparticle properties of certain classes of materials, e.g. complex oxides, is sometimes hindered by the poor mean-field starting point that density functional theory (DFT) within standard Kohn-Sham implementations provides. There has been considerable effort in the community to improve upon the mean-field starting point for a broad range of materials. A recently proposed method, the quasiparticle self-consistent GW (QSGW) method, employs a process in which a mean-field exchange-correlation potential is approximated from and updated self-consistently using the self-energy operator from previous iteration GW calculations. We present an implementation of this method in a plane-wave basis, and discuss its accuracy, computational cost, and physical implications for a variety of semiconducting materials.

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Authors

  • Derek Vigil Currey

    University of California-Berkeley and Lawrence Berkeley National Lab

  • Jack Deslippe

    University of California-Berkeley and Lawrence Berkeley National Lab, UC Berkeley

  • Steven G. Louie

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