Optical absorption spectra of metal oxides from time-dependent density
functional theory and many-body perturbation theory based on optimally-tuned
hybrid functionals
Using both time-dependent density functional theory (TDDFT) and the
``single-shot" GW plus Bethe-Salpeter equation (GW-BSE) approach, we
compute optical band gaps and optical absorption spectra from first principles
for eight common binary and ternary closed-shell metal oxides (MgO,
Al2O3, CaO, TiO2, Cu2O, ZnO, BaSnO3, and BiVO4), based on the
non-empirical Wannier-localized optimally-tuned screened range-separated hybrid
functional. Overall, we find excellent agreement between our TDDFT and GW-BSE
results and experiment, with a mean absolute error less than 0.4 eV, including
for Cu2O and ZnO, traditionally considered to be challenging for both
methods