6 citations · 17 across the 10 of their papers we have counts for
3 papers · 1 filter
Numerical stability and efficiency of response property calculations in density functional theory
Eric Cancès, Michael F. Herbst, Gaspard Kemlin +2
Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually…
On basis set optimisation in quantum chemistry
Eric Cancès, Geneviève Dusson, Gaspard Kemlin +1
In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-s…
A priori error analysis of linear and nonlinear periodic Schr{ö}dinger equations with analytic potentials
Eric Cancès, Gaspard Kemlin, Antoine Levitt
This paper is concerned with the numerical analysis of linear and nonlinear Schr{ö}dinger equations with analytic potentials. While the regularity of the potential (and the source…