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 …

In organic solar cells, the charge-transfer (CT) electronic states that form at the interface
between the electron-donor (D) and electron-acceptor (A) materials have a crucial role in …

Organic photovoltaics (OPVs) promise cheap and flexible solar energy. Whereas light
generates free charges in silicon photovoltaics, excitons are normally formed in organic …

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 …

The fundamental energy gap of a periodic solid distinguishes insulators from metals and
characterizes low-energy single-electron excitations. However, the gap in the band structure …

A self-consistent scheme for determining the optimal fraction of exact exchange for full-range
hybrid functionals is presented and applied to the calculation of band gaps and dielectric …

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

The mechanical properties of crystalline materials are crucial knowledge for their screening,
design, and exploitation. Density functional theory (DFT), remains one of the most effective …

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) …

Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely
within density functional theory is a long-standing challenge. Here, we present a simple and …