41 citations · 86 across the 8 of their papers we have counts for
8 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…
Electron localization function for non-collinear spins
Jacques K. Desmarais, Giovanni Vignale, Kamel Bencheikh +2
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization functio…
U(1)SU(2) Gauge Invariance Made Simple for Density Functional Approximations
S. Pittalis, G. Vignale, F. G. Eich
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework t…
Transverse and longitudinal gradients of the spin magnetization in Spin-Density-Functional Theory
F. G. Eich, S. Pittalis, G. Vignale
We derive the gradient expansion for the exchange energy of a spin-polarized electron gas by perturbing the uniformly spin polarized state and thus inducing a small non-collinearit…
Quantum continuum mechanics in a strong magnetic field
S. Pittalis, G. Vignale, I. V. Tokatly
We extend a recent formulation of quantum continuum mechanics [J. Tao et. al, Phys. Rev. Lett. {\bf 103}, 086401 (2009)] to many-body systems subjected to a magnetic field. To acco…