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 …

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 …

Triangulene, the smallest triplet-ground-state polybenzenoid (also known as Clar's
hydrocarbon), has been an enigmatic molecule ever since its existence was first …

Electronic structure calculations have become an indispensable tool in many areas of
materials science and quantum chemistry. Even though the Kohn–Sham formulation of the …

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 …

The efficient implementation of electronic structure methods is essential for first principles
modeling of molecules and solids. We present here a particularly efficient common …

Band structure calculations based on density functional theory (DFT) with local or gradient-
corrected exchange-correlation potentials are known to severely underestimate the band …

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 GW calculations of molecules, ordered and disordered solids and interfaces,
which employ an efficient contour deformation technique for frequency integration and do …

Atomically thin two-dimensional (2D) materials host a rich set of electronic states that differ
substantially from those of their bulk counterparts due to quantum confinement and …