TURBOMOLE is a highly optimized software suite for large-scale quantum-chemical and
materials science simulations of molecules, clusters, extended systems, and periodic solids …

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 …

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

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 …

We present a framework for obtaining reliable solid-state charge and optical excitations and
spectra from optimally tuned range-separated hybrid density functional theory. The …

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 …

The optimal tuning (OT) of range-separated hybrid (RSH) functionals has been proposed as
the currently most accurate DFT-based way to compute the relevant quantities required for …

Range-separated hybrid (RSH) functionals have been shown to overcome the tendency of
traditional density functional theory to underestimate the fundamental orbital gap. More …

We develop a robust approach for the description of the energetics of charge-transfer (CT)
excitations and transport levels at organic interfaces based on a screened range-separated …

The exact energy functional of density functional theory (DFT) is well known to obey various
constraints. Three conditions that must be obeyed by the exact energy functional, but may or …