358 citations · 2.5k across the 53 of their papers we have counts for
3 papers · 1 filter
Exploring Metastable States in UO using Hybrid Functionals and Dynamical Mean Field Theory
Laura E. Ratcliff, Luigi Genovese, Hyowon Park +2
A detailed exploration of the -atomic orbital occupancy space for UO is performed using a first principles approach based on density functional theory (DFT), employing a ful…
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems
Martina Stella, Kritam Thapa, Luigi Genovese +1
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), ar…
Common workflows for computing material properties using different quantum engines
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx +23
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increa…