We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott-band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to density functional theory while the dynamical mean-field theory part splits the 4f-electron spectra into a lower and an upper Hubbard band.
@article{arxiv.0805.1383,
title = {Combining the Hybrid Functional Method with Dynamical Mean-Field Theory},
author = {D. Jacob and K. Haule and G. Kotliar},
journal= {arXiv preprint arXiv:0805.1383},
year = {2008}
}
Comments
5 pages, 2 figures, replaced with revised version, published in Europhys. Lett