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 …

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 …

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 …

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 …

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 …

Upon ionization of an atom or a molecule, another electron (or more) can be simultaneously
excited. These concurrently generated states are called “satellites”(or shakeup transitions) …

The GW approximation has recently gained increasing attention as a viable method for the
computation of deep core-level binding energies as measured by X-ray photoelectron …

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 …

We summarize the molgw code that implements density-functional theory and many-body
perturbation theory in a Gaussian basis set. The code is dedicated to the calculation of the …

We perform benchmark calculations of the Bethe–Salpeter vertical excitation energies for
the set of 28 molecules constituting the well-known Thiel's set, complemented by a series of …