all-electron

There are 0 repository under all-electron topic.

QijingZheng / VaspBandUnfolding
A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
all-electron python unfolding vasp-files vasp-processing
Language:Python 188
JuDFTteam / aiida-fleur
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
high-throughput workflow all-electron electronic-structure judft ab-initio aiida band-structure computational-materials-science condensed-matter-physics density-functional-theory forschungszentrum-juelich kohn-sham magnetism plane-wave spintronics full-potential
Language:Python 14
JuDFTteam / aiida-kkr
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
kkr aiida workflow forschungszentrum-juelich electronic-structure multiple-scattering ab-initio all-electron band-structure coherent-potential-approximation computational-materials-science condensed-matter-physics defects density-functional-theory full-potential greens-functions high-throughput judft magnetism superconductivity
Language:Python 14
FLEUR
JuDFTteam / FLEUR
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
ab-initio all-electron computational-materials-science computational-physics condensed-matter-physics density-functional-theory dft electronic-structure forschungszentrum-juelich full-potential hpc judft kohn-sham lapw magnetism materials-science plane-wave scientific-computing spintronics quantum-materials
Language:Fortran 11
JuDFTteam / JuKKR
Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
ab-initio all-electron cpa defects density-functional-theory kkr multiple-scattering coherent-potential-approximation computational-materials-science condensed-matter-physics electronic-structure forschungszentrum-juelich full-potential greens-functions hpc judft magnetism quantum-materials spintronics superconductivity
Language:Fortran 6
rsfem / rsfem
rsFEM is a software suite for aspherical atomic calculations based on a hybrid Finite Element (radial) / Multipole Expansion (spherical) discretization.
all-electron aspherical-solution atomic-calculation density-functional-theory finite-element-method kohn-sham-dft multipole-expansion pseudopotential schrodinger-equation
Language:MATLAB 0