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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.    


  • 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 You will need to sign in to see all the contents which is possible using a github account.