Source code documentation of the Jülich KKR code family

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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

employing

  • 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