Explore projects

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

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

Python-based command line tool with Fortran routines for global optimization of atomistic arrangement problems by Couolmb energy.

(Submodule of main) PhD project, public notes.

PhD project notes.

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

Literature review on machine learning density functional theory (ML-DFT) and related topics

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

Notes from JW’s participation in The Carpentries course “Instructor Training”, date Mar 4-5, 2024.

Learning notes on coding, programming, software engineering, RSE.