Welcome to the website of the Jülich KKR codes
The Jülich KKR suite contains codes for electronic structure calculations within density functional theory based on Korrings-Kohn-Rostoker (KKR) Green function method. The KKR method is a highly accurate all-electron method based on a multiple scattering formalism and the most important features of the Jülich KKR codes include the possibility to perform relativistic calculations, predict scattering effects with the PKKprime code, and treat finite-sized clusters of defects via the KKRimp code or extremely large systems with the KKRnano code.
The KKRhost code for electronic structure calculations of periodic systems.
The KKRimp code for impurity embedding into crystalline hosts.
The PKKprime code for Fermi surface, scattering and Boltzmann transport properties.
The KKRsusc code for time-dependent density functional theory.
The linear scaling KKRnano code for extremely large systems.
Voronoi construction of atom-centered cells and creation of stating potentials.
Interoperability with other tools
Automation of KKR calculations for high-throughput via the AiiDA-KKR plugin
Atomistic spin dynamics
list of developers ... under construction