Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional
theory (DFT) that enables the prediction of spectral properties with state-of-the-art accuracy …

While the accurate description of redox reactions remains a challenge for first-principles
calculations, it has been shown that extended Hubbard functionals (DFT+ U+ V) can provide …

The central aim of this thesis is to explore the interplay between reduced dimensions in two-
dimensional (2D) materials and magnetism. How reduced dimensionality of 2D materials …