6 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.…
Model density approach to Ewald summations
Chiara Ribaldone, Jacques Kontak Desmarais
The evaluation of the electrostatic potential is fundamental to the study of condensed phase systems. We discuss the calculation of the relevant lattice summations by Ewald-type te…
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…
Hidden Relaxation Term in Approximate Treatments of Responses to Electric and Magnetic Fields
Jacques K. Desmarais
Recently a generalization of the ``\textit{modern theory of orbital magnetization}'' to include non-local Hamiltonians (e.g. hybrid functionals of the generalized Kohn-Sham theory)…
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…
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…