We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact muffin-tin orbital approach, meanwhile the DMFT uses a perturbation scheme that includes the T matrix with fluctuation exchange approximation. The current LSDA+DMFT implementation fulfills both self-energy and charge self-consistency requirements. We present results on the electronic structure calculations for bulk 3d transition metals (Cr, Fe, and Ni) and for Fe/Cr magnetic multilayers. The latter demonstrates the importance of the correlation effects for the properties of magnetic heterostructures.
@article{arxiv.cond-mat/0309304,
title = {Ab initio electronic structure calculation of correlated systems: EMTO-DMFT approach},
author = {L. Chioncel and L. Vitos and I. A. Abrikosov and J. Kollar and M. I. Katsnelson and A. I. Lichtenstein},
journal= {arXiv preprint arXiv:cond-mat/0309304},
year = {2007}
}