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cond-mat.mtrl-sci2026
DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors
Edward Linscott, Alberto Carta, Nicola Marzari
Hubbard-corrected density-functional theory (DFT+) is a popular tool for first-principles modeling of materials with localized or electrons, but its on-site corrections…
cond-mat.mtrl-sci2026
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…