33 citations · 63 across the 10 of their papers we have counts for
10 papers
Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations
Davide Mitoli, Maria Petrov, Jefferson Maul +3
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic a…
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…
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…
Anharmonic Terms of the Potential Energy Surface: A Group Theoretical Approach
Davide Mitoli, Jefferson Maul, Alessandro Erba
In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with…
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…
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…
Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations
J. Baima, A. Zelferino, P. Olivero +2
Quantum-mechanical ab initio calculations are performed to elucidate the vibrational spectroscopic features of a common irradiation-induced defect in diamond, i.e. the neutral vaca…