The electronic structure of a prototype Kondo system, a cobalt impurity in a copper host is calculated with accurate taking into account of correlation effects on the Co atom. Using the recently developed continuous-time QMC technique, it is possible to describe the Kondo resonance with a complete four-index Coulomb interaction matrix. This opens a way for completely first-principle calculations of the Kondo temperature. We have demonstrated that a standard practice of using a truncated Hubbard Hamiltonian to consider the Kondo physics can be quantitatively inadequate.
@article{arxiv.0905.3581,
title = {Relevance of complete Coulomb interaction matrix for the Kondo problem: Co impurity on Cu(111)},
author = {E. Gorelov and T. O. Wehling and A. N. Rubtsov and M. I. Katsnelson and A. I. Lichtenstein},
journal= {arXiv preprint arXiv:0905.3581},
year = {2015}
}