Over the past decade we have developed Koopmans functionals, a computationally efficient
approach for predicting spectral properties with an orbital-density-dependent functional …

Electronic structure calculations based on density functional theory (DFT) have successfully
predicted numerous ground-state properties of a variety of molecules and materials …

The ionization potential of molecular chains is well-known to be a tunable nanoscale
property that exhibits clear quantum confinement effects. State-of-the-art methods can …

Over the last two decades, following the early developments on maximally-localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …

The presence of spin-orbit coupling or noncollinear magnetic spin states can have dramatic
effects on the ground-state and spectral properties of materials, in particular on the band …

Using both time-dependent density functional theory (TDDFT) and the “single-shot” GW plus
Bethe-Salpeter equation (GW-BSE) approach, we compute optical band gaps and optical …

Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is
a long-standing challenge for density functional theory. The recent Wannier-localized …

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 …

Hubbard-corrected density-functional theory has proven to be successful in addressing self-
interaction errors in 3D magnetic materials. However, the effectiveness of this approach for …

Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is
a long-standing challenge for density functional theory. The recently proposed Wannier …