Self-energy self-consistent density functional theory plus dynamical mean field theory

Sumanta Bhandary and Karsten Held
Phys. Rev. B 103, 245116 – Published 11 June 2021

Abstract

We propose a hybrid approach which employs the dynamical mean field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the less correlated, less localized orbitals. We implement this self-energy (plus charge density) self-consistent DFT+DMFT scheme in a basis of maximally localized Wannier orbitals using wien2k, wien2wannier, and the DMFT impurity solver w2dynamics. As a test-bed material we apply the method to SrVO3 and report a significant improvement as compared to previous d+p calculations. In particular, the position of the oxygen p bands is reproduced correctly, which has been a persistent hassle in DFT+DMFT before, and has unwelcomed consequences for the dp hybridization as well as for the correlation strength. Taking the (linearized) DMFT self-energy also in the Kohn-Sham equation bypasses the uncertainty of the “double-counting” problem of DFT+DMFT and yields very similar quasiparticle renormalized bands on the “DFT” and “DMFT” side.

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  • Received 15 May 2020
  • Revised 18 September 2020
  • Accepted 26 May 2021

DOI:https://doi.org/10.1103/PhysRevB.103.245116

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Sumanta Bhandary1,2,* and Karsten Held1

  • 1Institute of Solid State Physics, TU Wien, 1040 Wien, Austria
  • 2School of Physics and CRANN Institute, Trinity College Dublin, The University of Dublin, Dublin 2, Ireland

  • *sumanta.bhandary@tcd.ie

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Issue

Vol. 103, Iss. 24 — 15 June 2021

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