Comparing quasiparticle GW plus DMFT and LDA plus DMFT for the test bed material SrVO3

C. Taranto (Corresponding author), M. Kaltak, N. Parragh, G. Sangiovanni, G. Kresse, A. Toschi, K. Held

Publications: Contribution to journalArticlePeer Reviewed

Abstract

We have implemented the quasiparticle GW+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. To this end, a quasiparticle Hermitization of the G0W0 self-energy a lá Kotani-Schilfgaarde is employed, and the interaction values are obtained from the locally unscreened random phase approximation (RPA) using a projection onto Wannier orbitals. We compare quasiparticle GW+DMFT and local density approximation (LDA)+DMFT against each other and against experiment for SrVO3. We observe a partial compensation of stronger electronic correlations due to the reduced GW bandwidth and weaker correlations due to a larger screening of the RPA interaction, so that the obtained spectra are quite similar and agree well with experiment. Noteworthy, the quasiparticle GW+DMFT better reproduces the position of the lower Hubbard side band.
Original languageEnglish
Article number165119
Number of pages7
JournalPhysical Review B
Volume88
Issue number16
DOIs
Publication statusPublished - 11 Oct 2013

Austrian Fields of Science 2012

  • 103009 Solid state physics
  • 103015 Condensed matter
  • 103025 Quantum mechanics
  • 103036 Theoretical physics

Keywords

  • MEAN-FIELD THEORY
  • ELECTRONIC-STRUCTURE CALCULATIONS
  • INFINITE DIMENSIONS
  • CORRELATED SYSTEMS
  • WANNIER FUNCTIONS
  • FERMIONS
  • MODEL

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