dft hpc density-functional-theory scientific-computing computational-physics magnetism materials-science ab-initio electronic-structure plane-wave kohn-sham all-electron forschungszentrum-juelich quantum-materials spintronics condensed-matter-physics full-potential lapw computational-materials-science judft

hpc density-functional-theory defects magnetism ab-initio greens-functions electronic-structure superconductivity cpa all-electron forschungszentrum-juelich quantum-materials kkr multiple-scattering spintronics condensed-matter-physics full-potential computational-materials-science judft coherent-potential-approximation