Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations

We propose a computationally efficient Kerker mixing scheme for robust, rapidly and system-size independent converging selfconsistent-field calculations using all-electron first-principles electronic structure methods based on the muffin-tin partitioning of space. We construct the Kerker preconditioner by determining the screened Coulomb potential in real space, solving a modified Helmholtz equation by adopting Weinert’s pseudocharge method for calculating the Poisson equation for periodic charge densities. We have related the preconditioning parameter to the density of states of the delocalized electrons at the Fermi energy and developed a model to choose the preconditioning parameter either prior to the calculation or on the fly. The method has been extend to the slab-model for 2D films with semi-infinte surfaces. Results are presented using the FLAPW method FLEUR (www.flapw.de) and the KKR-Greenfunction code KKRnano (jukkr.fz-juelich.de).