4 papers
A test drive for exchange-correlation functionals on noncollinear magnets: MnIr, MnGe, NiS, and YMnO
Marie-Therese Huebsch, Martijn Marsman, Jacques K. Desmarais +2
A first-principles description of noncollinear magnets is challenging, and the practical behavior of genuinely noncollinear exchange-correlation approximations is largely untested.…
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…
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…
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…