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cond-mat.mtrl-sci2024
Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO polymorphs
Marija Stojkovic, Edward Linscott, Nicola Marzari
Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, th…
cond-mat.mtrl-sci2024★ 4 cited
Predicting electronic screening for fast Koopmans spectral functional calculations
Yannick Schubert, Sandra Luber, Nicola Marzari +1
Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional theory (DFT) that enable the prediction of spectral properties with state-of-the-art accuracy…