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

The present study utilizes First-principles calculations to investigate the physical properties
of Mn-based perovskite-type hydrides XMnH 3 (X= K, Li) including electronic, magnetic, and …

Koopmans spectral functionals aim to describe simultaneously ground-state properties and
charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is …

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 …

Abstract Maximally localized Wannier functions (MLWFs) are widely used in electronic-
structure calculations. We have recently developed automated approaches to generate …

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 …

The current study delves into the physical properties and hydrogen storage capabilities of
XScH3 (X= K, Na) using the CASTEP code by leveraging the GGA-PBE method. The …

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 …

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 …