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All-electron FLAPW DFT code FLEUR developed at IAS-1@FZJ.

The Jülich KKR codes containing: voronoi construction, bulk crystals and interfaces, impurities, magnetic susceptibilities, Fermi surface, impurity scattering, Boltzmann transport

Electron Microscopy Python Reconstruction, developed at the PGI-5 / ER-C - https://empyre.iffgit.fz-juelich.de/empyre/

A collection of shell scripts and small python programms to help with the KKRnano program.

SPEX documentation

Release version of containmentFOAM, a pressure based multi-species solver based on OpenFOAM-6. Its model library includes relevant physical and technical models for analysis transport processes inside confined domains like a containment.

Code for generation & analysis of an AiiDA database of single impurity embeddings into elemental crystals

Single crystal diffraction data reduction - work in progress. Formerly NSXTool.

Electron Microscopy Python Reconstruction, developed at the PGI-5 / ER-C - https://empyre.iffgit.fz-juelich.de/empyre/

Workthrough of aiida-kkr tutorials at https://aiida-kkr.readthedocs.io

Electron Microscopy Python Reconstruction, developed at the PGI-5 / ER-C - https://empyre.iffgit.fz-juelich.de/empyre/

Electron transport calculation code based on the real-space finite-difference formalism within the framework of the density functional theory

UNIFIT is a highly flexible program for fitting theories to experimental data.