Hauptmenü
  • Autor
    • Schüler, Malte
    • Peil, Oleg
    • Kraberger, Gernot J.
    • Pordzik, R
    • Marsman, Martijn
    • Kresse, Georg
    • Wehling, Tim
    • Aichhorn, Markus
  • TitelCharge self-consistent many-body corrections using optimized projected localized orbitals
  • Datei
  • DOI10.1088/1361-648X/aae80a
  • Persistent Identifier
  • Erschienen inJournal of physics / Condensed matter
  • Band30
  • Erscheinungsjahr2018
  • LicenceCC-BY
  • ZugriffsrechteCC-BY
  • Download Statistik340
  • Peer ReviewJa
  • AbstractIn order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge self-consistent scheme based on projected localized orbitals in the projector augmented wave framework in the Vienna Ab Initio Simulation Package. We give a detailed description on how the projectors are optimally chosen and how the total energy is calculated. We benchmark our implementation in combination with dynamical mean-field theory: first we study the charge-transfer insulator NiO using a Hartree–Fock approach to solve the many-body Hamiltonian. We address the advantages of the optimized against non-optimized projectors and furthermore find that charge self- consistency decreases the dependence of the spectral function—especially the gap—on the double counting. Second, using continuous-time quantum Monte Carlo we study a monolayer of \(SrVO_3\) , where strong orbital polarization occurs due to the reduced dimensionality. Using total-energy calculation for structure determination, we find that electronic correlations have a non-negligible influence on the position of the apical oxygens, and therefore on the thickness of the single \(SrVO_3\) layer.