APS Logo

Effects of electron-hole interactions in single-particle excitations within the <i>GW</i> approach

ORAL

Abstract

There are a number of schemes in the literature to do “self-consistent” GW calculations at different levels going beyond the G0W0 approximation. For single-particle excitations (e.g., the quasiparticle bandgap in semiconductors), a straightforward self-consistent update of both the single-particle Green’s function G and the screened Coulomb interaction W generally gives less satisfactory results than those from the G0W0 approach as compared to experiment, which is due to an under-screening introduced and accumulated in the treatment of dielectric screening at the random phase approximation (RPA) level, where electron-hole interactions are neglected. In this work, we investigate the importance of electron-hole interactions in modifying W and hence the GW self-energy, as well as in reshaping single-particle excitations at the GW level. We present our theoretical formalism, along with first-principles results for several conventional semiconductors.

–

Presenters

  • Meng Wu

    University of California, Berkeley, Lawrence Berkeley National Laboratory and University of California at Berkeley, Department of Physics, University of California at Berkeley and Lawrence Berkeley National Laboratory

Authors

  • Meng Wu

    University of California, Berkeley, Lawrence Berkeley National Laboratory and University of California at Berkeley, Department of Physics, University of California at Berkeley and Lawrence Berkeley National Laboratory

  • Zhenglu Li

    Department of Physics, University of California, Berkeley, Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, C, Lawrence Berkeley National Laboratory and University of California at Berkeley, Department of Physics, University of California at Berkeley and Lawrence Berkeley National Laboratory

  • Steven Louie

    University of California at Berkeley, and Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley, Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, C, University of California, Berkeley, Department of Physics, University of California, Berkeley, Lawrence Berkeley National Laboratory and University of California at Berkeley, Department of Physics, University of California at Berkeley and Lawrence Berkeley National Laboratory, Department of Physics, UC Berkeley, Physics, Unviersyt of Calfornia, Berkeley, Physics, University of California, Berkeley, Physics, University of California, Berkeley and Lawrence Berkeley National Lab