Multicarrier dynamics play an essential role in quantum dot photophysics and
photochemistry, and they are primarily governed by nonradiative Auger processes. Auger …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

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 …

We develop an ab initio nonadiabatic molecular dynamics (NAMD) method based on GW
plus real-time Bethe-Salpeter equation (GW+ rtBSE-NAMD) for the spin-resolved exciton …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

Electronic excitations lie at the origin of most of the commonly measured spectra. However,
the first-principles computation of excited states requires a larger effort than ground-state …

In this work we derive closed expressions for the head of the frequency-dependent
microscopic polarizability matrix in the projector-augmented wave (PAW) methodology …

We present a recently developed approach to calculate electron-hole excitations and the
optical spectra of condensed matter from first principles. The key concept is to describe the …

The Bethe–Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient
and accurate tool in the ensemble of computational methods available to chemists in order …

We present a new ab initio approach to calculate the interaction between electrons and
holes in periodic crystals and to evaluate the resulting coupled electron-hole excitations …