Source code documentation of the Jülich KKR code family

Find us on…

The Web Download the Source

The Jülich KKR codes

Welcome to the documenation of the Jülich KKR codes

Our Jülich KKR package allows to perform all electron density functional theory calculations to analyze

  • bulk, film and semi infinite systems
  • concentrated disordered and dilute alloys (in the virtual crystal approzimation or the coherent potential approximation)
  • single atoms and finite-sized clusters in a host-system


  • non-relativistic, scalar relativistic or relativistic calculations including spin-orbit coupling effects
  • embedding-technique in real space (e.g. for single impurities without the need for supercells) with the KKRimp code
  • treatment of the full potential (using the Voronoi code) as well as using the atomic sphere approximation (ASA)
  • Boltzmann and Landauer-Büttiker transport formalisms (using the Pkkprime code)
  • time-dependent density functional theory (using the KKRsusc extension)

to predict

  • scattering effects (with the Pkkprime code
  • electronic transport properties (e.g. conductivities, spin relaxation, family of Hall and Nernst effects with the Pkkprime code)
  • magnetic response functions (with the KKRsusc code)
  • magnetic (exchange) parameters for micromagnetic and atomistic spin models
  • quasiparticle interference (QPI) spectra

Code characteristics:

  • linear scaling for layered systems
  • highly parallelized, hybrid parallelization using 2-levels of MPI and an OpenMP level
  • The KKR package is part of the JuDFT code family
  • Our KKR code is interfaced with the AiiDA framework

Code location and further reading

Developer Info

The Jülich KKR team