Hybrid halide perovskites are now superstar materials leading the field of low-cost thin film
photovoltaics technologies. Following the surge for more efficient and stable 3D bulk alloys …

Time-dependent density functional theory (TDDFT) is a formally exact approach to the time-
dependent electronic many-body problem which is widely used for calculating excitation …

In this study, we present a combined density functional theory and many-body perturbation
theory study on the electronic and optical properties of TiO 2 brookite as well as the …

SnSe and GeSe are layered compound semiconductors that can be exfoliated to form two-
dimensional materials. In this work, we use predictive calculations based on density …

The development of high efficiency perovskite solar cells has sparked a multitude of
measurements on the optical properties of these materials. For the most studied …

Within the framework of density functional theory and Hedin's GW approximation for single-
particle excitations, we present quasiparticle band structures and densities of states for two …

In recent decades, the modern first-principles theory of real materials and its practical
implementation in computer codes has made enormous progress. It is illustrated by rapid …

Abstract The ab initio Bethe-Salpeter equation (BSE) approach, an established method for
the study of excitons in materials, is typically solved in a limit where only static screening …

Linear optical properties can be accurately calculated using the Bethe-Salpeter equation.
After introducing a suitable product basis for the electron-hole pairs, the Bethe-Salpeter …

The study of the oxygen vacancy (F center) in MgO has been aggravated by the fact that the
positively charged and the neutral vacancy (F+ and F 0, respectively) absorb at practically …