CÉRAMATHS-DMATHS Seminar: Presentation by Gaspard Kemlin

The CÉRAMATHS Department of Mathematics seminar series will host Gaspard Kemlin (LAMFA, Amiens) at 2:00 p.m. on Thursday, October 1, 2026, for the following talk:

Error Control in Plane-Wave DFT and Adaptive Self-Consistent Strategies

This presentation focuses on recent work 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 computational 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 show how, under a few reasonable assumptions, to derive guaranteed error estimators for the energy of the system under consideration. These estimates can be broken down into two components: 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).