Charge self-consistent many-body corrections using optimized projected localized orbitals

M. Schüler, O. E. Peil, G. J. Kraberger, R. Pordzik, M. Marsman, G. Kresse, T. O. Wenling, M. Aichhorn

In 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 SrVO3, 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 SrVO3 layer.

Computational Materials Physics
External organisation(s)
Technische Universität Graz, Universität Bremen, Université Paris-Saclay, Université de Genève, Materials Center Leoben, Forschung GmbH, Roseggerstrasse 12, 8700 Leoben
Journal of Physics: Condensed Matter
No. of pages
Publication date
Peer reviewed
Austrian Fields of Science 2012
Condensed matter
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