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.

*This work was supported by NSF Grant No. DMR10-1006184 and U.S. DOE Contract No. DE-AC02-05CH11231. Computational resources were provided by NERSC. Derek Vigil Currey acknowledges funding from UC-Berkeley through the Chancellor's Fellowship.

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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