3 papers
cond-mat.mtrl-sci2025
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.other2024
Spherical to Cartesian Coordinates Transformation for Solid Harmonics Revisited
Chiara Ribaldone, Jacques Kontak Desmarais
Spherical Harmonic Gaussian type orbitals and Slater functions can be expressed using spherical coordinates or a linear combinations of the appropriate Cartesian functions. General…
cond-mat.mtrl-sci2024
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…