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

TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …

The accurate description of long-range electron correlation, most prominently including van
der Waals (vdW) dispersion interactions, represents a particularly challenging task in the …

The workhorse method of computational materials science is undeniably the density
functional theory (DFT) in the Kohn-Sham framework of approximate exchange and …

We present the first steps to extend the Green's function GW method and the Bethe–Salpeter
equation (BSE) to molecular response properties such as nuclear magnetic resonance …

Prompted by recent reports of large errors in noncovalent interaction (NI) energies obtained
from many-body perturbation theory (MBPT), we compare the performance of second-order …

We introduce new functionals for the Kohn–Sham correlation energy that are based on the
adiabatic-connection fluctuation-dissipation (ACFD) theorem and are named σ-functionals …

This Perspective reviews recent efforts toward selfconsistent calculations of ground-state
energies within the random phase approximation (RPA) in the (generalized) Kohn–Sham …

Recently, a new type of orbital-dependent functional for the Kohn–Sham (KS) correlation
energy, σ-functionals, was introduced. Technically, σ-functionals are closely related to the …

Electron transfer with changing occupation in the 4f subshell poses a considerable
challenge for quantitative predictions in quantum chemistry. Using the example of cerium …