JuRSE Code of the Month - May 2026

Each month we highlight a code from Forschungszentrum Jülich and this month's code is JuKKR, co-developed at the Peter Grünberg Institute, Quantum Theory of Materials (PGI-1).

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

JuRSE selected highlights
JuKKR is not just one code but a whole suite of codes, all targeting density functional theory calculations. Instead of developing multiple similar codes side-by-side, the authors decided to join forces under a common umbrella. Yes, also dear old physics codes can move away from lone wolf developers, survive, and, at least in parts, flourish. Even more, the authors linked their suite to other projects, locally and globally, like the Jülich DFT Team (JuDFT) and the Automated Interactive Infrastructure and Database for Computational Science (Aiida). This is the "I" in FAIR (and of course also a bit of "F","A", and "R"), making sure your research software is interoperable and uses established community standards.

More information
Website: https://jukkr.fz-juelich.de/
RSD: https://helmholtz.software/software/jukkr
Gitlab: https://iffgit.fz-juelich.de/kkr/jukkr