11 citations · 27 across the 14 of their papers we have counts for
14 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…
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…
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…
Spin-currents via the gauge-principle for meta-generalized-gradient exchange-correlation functionals
Jacques K. Desmarais, Jefferson Maul, Bartolomeo Civalleri +3
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At…
Generalized Kohn-Sham Approach for the Electronic Band Structure of Spin-Orbit Coupled Materials
Jacques K. Desmarais, Giacomo Ambrogio, Giovanni Vignale +2
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at…
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)…
Structural Relaxation of Materials with Spin-Orbit Coupling: Analytical Forces in Spin-Current DFT
Jacques K. Desmarais, Alessandro Erba, Jean-Pierre Flament
Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theo…
Efficient Calculation of Derivatives of Integrals in a Basis of Non-Separable Gaussians Through Exploitation of Sparsity
Jacques K. Desmarais, Alessandro De Frenza, Alessandro Erba
A computational procedure is developed for the efficient calculation of derivatives of integrals over non-separable Gaussian-type basis functions, used for the evaluation of gradie…
Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids
Jacques K. Desmarais, Alberto Boccuni, Jean-Pierre Flament +2
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infini…
First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Modern Theory with Modern Functionals
Jacques K. Desmarais, Bernard Kirtman, Michel Rérat
An analysis of orbital magnetization in band insulators is provided. It is shown that a previously proposed electronic orbital angular-momentum operator generalizes the ``modern th…
Spin Current Density Functional Theory of the Quantum Spin-Hall Phase
William P. Comaskey, Filippo Bodo, Alessandro Erba +2
The spin current density functional theory (SCDFT) is the generalization of the standard DFT to treat a fermionic system embedded in the effective external field produced by the sp…