3 papers
physics.chem-ph2026
Thermal Fundamental Gap Predictions in DFT via Optimally Tuned Hybrids
Tim Gould, Leeor Kronik, Gil Amoyal +1
Predicting electronic fundamental gaps at finite temperature has remained conceptually and practically challenging. We address this in three connected steps. First, we extend gener…
cond-mat.mtrl-sci2026
Physical spin torques from exactly constrained exchange-correlation torques
Jacques K. Desmarais, Kamel Bencheikh, Giovanni Vignale +1
The problem of capturing physical spin torques in non-collinear magnetic systems has dominated the scene of spin-density functional theory (SDFT) in the last two decades. Progress…
cond-mat.mtrl-sci2025
Meta-Generalized-Gradient Approximation made Magnetic
Jacques K. Desmarais, Alessandro Erba, Giovanni Vignale +1
The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and s…