The Jülich KKR codes

     inc !
     mk #

preprocess: true macro: CPP_MPI CPP_HYBRID display: public protected private lower: true source: false search: true graph: true coloured_edges: true warn: false dbg: true

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

• Down load the code via the gitlab link
• See examples of the code usage on the code's wiki page
• Find the latest online version of the documentation
• Download the aiida-kkr plugin
• Check the online documentation of aiida-kkr