JuKKR

The Korringa-Kohn-Rostoker (KKR) Greens function method is a highly accurate all-electron method to perform density functional theory calculations for the prediction of materials properties based on quantum mechanical simulations.

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What JuKKR can do for you

The Jülich KKR codes

Description

The Korringa-Kohn-Rostoker (KKR) Greens function method is a highly accurate all-electron method to perform density functional theory calculations. The most important features of the Jülich KKR codes include the possibility to perform relativistic calculations, predict scattering effects, and treat finite-sized clusters or very large systems.

Installation

Dependencies

  • a Fortran compiler (tested with gfortran and ifort)
  • cmake
  • an installation of LAPACK
  • a compiler supporting MPI (optional but strongly recommended)

Compiling the code

The easiest way to set up the code is to execute the install.py script which will guide you through the installation. Afterwards you shoud go to the build directory and execute make which will start the compilation of the code. The compiled executable will then be placed in the build directory.

Further reading

Found a bug?

If you find any bugs, please file a new issue on the gitlab page

Logo of JuKKR
Keywords
Programming languages
  • Fortran 93%
  • TeX 4%
  • C 1%
  • Forth 1%
  • Python 1%
License
  • MIT
</>Source code
Packages

Participating organisations

Forschungszentrum Jülich

Contributors

PR
Philipp Rüßmann
Julius-Maximilians-Universitat Würzburg Fakultät für Physik und Astronomie
DB
David S. G. Bauer
PB
Paul F. Bornemann
PD
Peter H. Dederichs
BD
Bernhard H. Drittler

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