119 citations · 791 across the 52 of their papers we have counts for
17 papers · 1 filter
Modified-operator method for the calculation of band diagrams of crystalline materials
Eric Cancès, Muhammad Hassan, Laurent Vidal
In solid state physics, electronic properties of crystalline materials are often inferred from the spectrum of periodic Schrödinger operators. As a consequence of Bloch's theorem,…
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…
Multi-center decomposition of molecular densities: a mathematical perspective
Robert Benda, Eric Cancès, Virginie Ehrlacher +1
The aim of this paper is to analyze from a mathematical perspective some existing schemes to partition a molecular density into several atomic contributions, with a specific focus…