ERC Consolidator Grant · 2025
Theory and numerics for electronic structure
Electronic structure methods allow for the simulation of molecules and materials from first principles. Among these methods, Kohn-Sham density functional theory (DFT) stands out for its balance between computational cost and accuracy. Mathematically, it is a system of coupled nonlinear partial differential equations with an interesting geometrical structure. DFT is enormously popular in applications to physics, chemistry, materials science and biology. However, it suffers from a lack of robustness, and some systems and properties remain too expensive for routine calculations. The goal of this proposal is to improve the robustness, accuracy and applicability of DFT calculations. My overall…
From the public funding record at EU CORDIS. Describes the funded project, not the reviews below.