most citedOptical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals

23 citations · 33 across the 3 of their papers we have counts for

collaborators
Showing cond-mat.mtrl-sciShow all

2 papers · 1 filter

cond-mat.mtrl-sci2025★ 10 cited

The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces

Francisca Sagredo, María Camarasa-Gómez, Francesco Ricci +3

Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally-tun…

cond-mat.mtrl-sci2023★ 23 cited

Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals

Guy Ohad, Stephen E. Gant, Dahvyd Wing +6

Using both time-dependent density functional theory (TDDFT) and the ``single-shot" plus Bethe-Salpeter equation (-BSE) approach, we compute optical band gaps and optical a…