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 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 …

We present the GW 100 set. GW 100 is a benchmark set of the ionization potentials and
electron affinities of 100 molecules computed with the GW method using three independent …

Many observables such as the density, total energy, or electric current, can be expressed
explicitly in terms of the one‐body Green's function, which describes electron addition or …

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 …

The 0–0 energies of 80 medium and large molecules have been computed with a large
panel of theoretical formalisms. We have used an approach computationally tractable for …

The fundamental and optical gaps of relevant molecular systems are of primary importance
for organic-based photovoltaics. Unfortunately, whereas optical gaps are accessible with …

We present an implementation of the GW space–time approach that allows cubic-scaling all-
electron calculations with standard Gaussian basis sets without exploiting any localization or …

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 …

Using a nonempirically tuned range-separated DFT approach, we study both the
quasiparticle properties (HOMO–LUMO fundamental gaps) and excitation energies of DNA …