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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.

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.

Release version of containmentFOAM, a pressure based multi-species solver based on OpenFOAM-11. Its model library includes relevant physical and technical models for analysis transport processes inside confined domains like a containment.

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