The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …

CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

The performance of different GW methods is assessed for a set of 24 organic acceptors.
Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative …

Conspectus Kohn–Sham density functional theory (KS DFT) is arguably the most widely
applied electronic-structure method with tens of thousands of publications each year in a …

The optimal tuning (OT) of range-separated hybrid (RSH) functionals has been proposed as
the currently most accurate DFT-based way to compute the relevant quantities required for …

The GW method is routinely used to predict charged valence excitations in molecules and
solids. However, the numerical techniques employed in the most efficient GW algorithms …

We propose a new methodology for the first-principles description of the electronic
properties relevant for charge transport in organic molecular crystals. This methodology …

For the recent GW 100 test set of molecular ionization energies, we present a
comprehensive assessment of different GW methodologies: fully self-consistent GW (sc GW) …

The ab initio GW plus Bethe–Salpeter equation (GW-BSE, where G is the one particle
Green's function and W is the screened Coulomb interaction) approach has emerged as a …