%0 Journal Article
%T Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
%A Priyanka Seth
%A Philipp Hansmann
%A Ambroise van Roekeghem
%A Loig Vaugier
%A Silke Biermann
%J Physics
%D 2015
%I arXiv
%X The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose and benchmark a scheme for determining the effective local Coulomb interactions for charge-transfer oxides and related compounds. Intershell interactions between electrons in the correlated shell and ligand orbitals are taken into account in an effective manner, leading to a reduction of the effective local interactions on the correlated shell. Our scheme resolves inconsistencies in the determination of effective interactions as obtained by standard methods for a wide range of materials, and allows for a conceptual understanding of the relation of cluster model and dynamical mean field-based electronic structure calculations.
%U http://arxiv.org/abs/1508.07466v1