11 citations · 27 across the 14 of their papers we have counts for
4 papers · 1 filter
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…