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JuDFTteam / aiida-kkr

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AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

workflow band-structure density-functional-theory defects magnetism aiida ab-initio high-throughput greens-functions electronic-structure superconductivity all-electron forschungszentrum-juelich kkr multiple-scattering condensed-matter-physics full-potential computational-materials-science judft coherent-potential-approximation
  • Updated Dec 10, 2024
  • Python

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