Related Tags
defects × 19density-functional-theory × 10
vasp × 5
quantum-espresso × 3
one-topic-per-answer × 2
ab-initio-calculations × 2
computational-chemistry × 2
software-recommendations × 2
condensed-matter × 2
geometry-optimization × 2
crystallography × 2
atomic-simulation-environment × 2
supercell × 2
formation-energy × 2
pymatgen × 2
software × 1
reference-request × 1
band-structure × 1
python × 1
visualization-software × 1
solid-state-physics × 1
topological-insulators × 1
hartree-fock × 1
materials-design × 1
siesta × 1