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 …

The use of non-fullerene acceptors (NFAs) in organic solar cells has led to power
conversion efficiencies as high as 18%. However, organic solar cells are still less efficient …

In this work, we systematically evaluate the accuracy in band gap prediction of range-
separated hybrid functionals on a large set of semiconducting and insulating materials and …

Chalcogen vacancies are generally considered to be the most common point defects in
transition metal dichalcogenide (TMD) semiconductors because of their low formation …

Conspectus Density functional theory (DFT) and its time-dependent extension (TD-DFT) are
powerful tools enabling the theoretical prediction of the ground-and excited-state properties …

The presence of dipolar layers determines the functionality of most technologically relevant
interfaces. The present contribution reviews how periodic dipole assemblies modify the …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

Heterostructures are not expected to form in a single homogeneous material. Here, we show
that planar pseudo-heterostructures could emerge in a twisted bilayer of phosphorene (tbP) …

Conspectus Kohn–Sham theory (KST) is the “workhorse” of numerical quantum chemistry.
This is particularly true for first-principles calculations of ground-and excited-state properties …