Explore projects
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Single crystal diffraction data reduction - work in progress. Formerly NSXTool.
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Doctoral thesis (dissertation) of J. Wasmer's PhD project "Development of a surrogate machine learning model for the acceleration of first-principles calculations". Monograph.
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Literature review on machine learning density functional theory (ML-DFT) and related topics
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Learning notes on coding, programming, software engineering, RSE.
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Notes from JW’s participation in The Carpentries course “Instructor Training”, date Mar 4-5, 2024.
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All-electron FLAPW DFT code FLEUR developed at IAS-1@FZJ.
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The Jülich KKR codes containing: voronoi construction, bulk crystals and interfaces, impurities, magnetic susceptibilities, Fermi surface, impurity scattering, Boltzmann transport
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