Reference data

Phonon spectra for the f-in-core and f-in-valence DFTB parameters from Towards an efficient f-in-core/f-in-valence switchable description for DFTB calculations of Ce 4f states in ceria in comparison to DFT calculated using VASP.

ase — Comparison of phonon spectra calculated with the f-in-core parametrized DFTB+ method and VASP.

ase — Comparison of phonon spectra calculated with the f-in-valence parametrized DFTB+ method and VASP.