Domain specific library for electronic structure calculations
gpumpicudadensity-functional-theoryrocmelectronic-structure-calculationspseudopotentialplanewavefull-potentiallapw
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Updated
Aug 17, 2026 - C++
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lapw
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Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
dfthpcdensity-functional-theoryscientific-computingcomputational-physicsmagnetismmaterials-scienceab-initioelectronic-structureplane-wavekohn-shamall-electronforschungszentrum-juelichquantum-materialsspintronicscondensed-matter-physicsfull-potentiallapwcomputational-materials-sciencejudft
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Aug 18, 2026 - Fortran
Augmented Plane Waves (both APW and LAPW), band structure computation
quantum-mechanicscomputational-physicsvtkwxwidgets-applicationscondensed-matterschrodinger-equationelectronic-structureelectronic-structure-calculationsapwvtk-applicationsnumerovwx-widgetscondensed-matter-physicsaugmented-plane-waveslapwnumerov-method
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Updated
Dec 31, 2025 - C++
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