We study effects of charge self-consistency within the combination of density functional theory (DFT; Wien2k) with dynamical mean field theory (DMFT; w2dynamics) in a basis of maximally localized Wannier orbitals. Using the example of two cuprates, we demonstrate that even if there is only a single Wannier orbital with fixed filling, a noteworthy charge redistribution can occur. This effect stems from a reoccupation of the Wannier orbital in k-space when going from the single, metallic DFT band to the split, insulating Hubbard bands of DMFT. We analyze another charge self-consistency effect beyond moving charge from one site to another: the correlation-enhanced orbital polarization in a freestanding layer of SrVO3.
@article{arxiv.1605.00545,
title = {Charge self-consistency in density functional theory + dynamical mean field theory: k-space reoccupation and orbital order},
author = {Sumanta Bhandary and Elias Assmann and Markus Aichhorn and Karsten Held},
journal= {arXiv preprint arXiv:1605.00545},
year = {2016}
}