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
• Zugriffsrechte
• 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.