101 citations · 304 across the 17 of their papers we have counts for
8 papers · 1 filter
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…
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…
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…
On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS and CrI
Fatemeh Haddadi, Edward Linscott, Iurii Timrov +2
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach…
koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
Edward Linscott, Nicola Colonna, Riccardo De Gennaro +5
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional fr…
Koopmans spectral functionals in periodic-boundary conditions
Nicola Colonna, Riccardo De Gennaro, Edward Linscott +1
Koopmans spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is achi…
High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism
Guy C. Moore, Matthew K. Horton, Alexander M. Ganose +4
DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate…
Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals
Riccardo De Gennaro, Nicola Colonna, Edward Linscott +1
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewi…