18 papers
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 challenging phase transitions with Bayesian active learning
Lorenzo Bastonero, Gabriel Joalland, Chiara Cignarella +2
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the…
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…
Phonon collisional broadening and heat transport beyond the Boltzmann equation
Enrico Di Lucente, Nicola Marzari, Michele Simoncelli
In crystals, macroscopic technological properties such as thermal conductivity originate from the microscopic drift and scattering of phonons, commonly described by the Boltzmann T…
Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
Flaviano José dos Santos, Luca Binci, Guido Menichetti +3
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling thes…
Electronic Structure and Dynamical Correlations in Antiferromagnetic BiFeO
Yihan Wu, Mario Caserta, Tommaso Chiarotti +1
We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO, a prototypical room-temperature multiferroic, using a variety of static and dynamical f…