Séminaire du CERAMATHS - DMATHS : exposé de Gaspard Kemlin

Le séminaire du département de mathématiques du CÉRAMATHS accueillera à 14h Gaspard Kemlin  (LAMFA, Amiens), jeudi 1er octobre 2026, pour l'exposé suivant :

Error control in plane-wave DFT and adaptive self-consistent strategies

This presentation focuses on recent works on error control in density functional theory (DFT). DFT is currently one of the most widely used models in materials science and electronic structure calculations, thanks to the good balance between cost and accuracy it offers. We will therefore begin by presenting the models in question and their mathematical formulations (which take the form of a nonlinear eigenvalue problem). Next, we will present how to, under a few reasonnable assumptions, derive guaranteed error estimators on the energy of the system under consideration. These estimates can be split into two contributions: a discretization error and an algorithmic error, paving the way for adaptive strategies.

This work was carried out in collaboration with Eric Cancès (CERMIC and INRIA), Geneviève Dusson (CNRS and UBFC), Rafael Antonio Lainez Reyes (Stuttgart), and Benjamin Stamm (Stuttgart).