Physical Review Letters
Follow
Charged Excitations Made Neutral: $N$-Centered Ensemble Density Functional Theory of Fukui Functions
Author(s): Lucien Dupuy and Emmanuel Fromager
An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the $N$-centered (Nc) ensemble extension of density functional theory (DFT). It circumvents the kernel derivative discontinuity problem of DFT for fractional electron numbers, whose… [Phys. Rev. Lett. 137, 088001] Published Tue Aug 18, 2026