6 citations · 17 across the 10 of their papers we have counts for
9 papers · 1 filter
Eigenvector-based acceleration strategies for gradient-type methods
Jean-Paul Chehab, Gaspard Kemlin, Marcos Raydan +1
Several strategies are described and analyzed to speed-up gradient-type methods when applied to the minimization of strictly convex quadratics and strictly convex functions. The pr…
Simulation of the magnetic Ginzburg-Landau equation via vortex tracking
Thiago Carvalho Corso, Gaspard Kemlin, Christof Melcher +1
This paper deals with the numerical simulation of the 2D magnetic time-dependent Ginzburg-Landau (TDGL) equations in the regime of small but finite (inverse) Ginzburg-Landau parame…
Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with convex density functionals
Andrea Bordignon, Geneviève Dusson, Éric Cancès +3
In this article, we derive fully guaranteed error bounds for the energy of convex nonlinear mean-field models. These results apply in particular to Kohn-Sham equations with convex…
Numerical simulation of the Gross-Pitaevskii equation via vortex tracking
Thiago Carvalho Corso, Gaspard Kemlin, Christof Melcher +1
This paper deals with the numerical simulation of the Gross-Pitaevskii (GP) equation, for which a well-known feature is the appearance of quantized vortices with core size of the o…
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…
Practical error bounds for properties in plane-wave electronic structure calculations
Eric Cancès, Geneviève Dusson, Gaspard Kemlin +1
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, an…
Convergence analysis of direct minimization and self-consistent iterations
Eric Cancès, Gaspard Kemlin, Antoine Levitt
This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed…