- 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
- Download Statistik1839
- 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.
[1.55 MB]