KKRimp: The Jülich KKR impurity Code

KKRimp is a density-functional code treating the quantum mechanical problem of impurities or impurity clusters embedded in a crystalline host. The underlying formalism is based on the Korringa-Kohn-Rostoker Green function method which utilises multiple scattering theory for the solution of the Kohn-Sham equations. The Green function approach avoids usage of supercells that can lead to spurious interactions between the impurity and its periodic images.    

Features:

• Full-potential solution of the atom-centered wavefunctions
• Non-collinear magnetism
• Spin-orbit coupling
• Structural relaxations, impurity positions independent of the host lattice
• LDA+U

 

Code download, documentation and wiki

The JuKKR source code is published under the MIT open source licence. It’s wiki page and source code documentation can be found on

• https://iffgit.fz-juelich.de/kkr/jukkr

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