P. Gori-Giorgi

The rocky path of DFT into chemistry-Discussions at a symposium and reflections on a circular journey in honor of Axel Becke 1953-2025.

We summarize a recent symposium on density functional theory for electronic structure in chemical applications and honor a key contributor, Axel Becke. The theory of electronic structure is entirely quantum mechanical and, in its original wave function form, runs into mathematical and numerical problems due to high spa...