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 booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

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 fundamental ideas for a nonlocal density functional theory—capable of reliably
capturing van der Waals interactions—were already conceived in the 1990s. In 2004, a …

A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …

In this work we present a high-throughput first-principles study of elastic properties of bulk
and monolayer materials mainly using the vdW-DF-optB88 functional. We discuss the trends …

Modern functional materials consist of large molecular building blocks with significant
chemical complexity which limits spectroscopic property prediction with accurate first …

We present an implementation of G 0 W 0 and eigenvalue-self-consistent GW (ev GW) in the
Gaussian and plane waves scheme for molecules. We calculate the correlation self-energy …

We introduce a maximally localized Wannier function representation of Bloch excitons, two-
particle correlated electron-hole excitations, in crystalline solids, where the excitons are …

Since optoelectronic properties of organic semiconductors (OSCs) are largely affected by
the molecular packing in the solid phase, further advances of such materials require …