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

Electron correlation in finite and extended systems is often described in an effective single-
particle framework within the GW approximation. Here, we use the statically screened …

We explore a variety of unsolved problems in density functional theory, where
mathematicians might prove useful. We give the background and context of the different …

In recent years, adiabatic connection (AC) interpolations developed within density functional
theory (DFT) have been found to provide good performances in the calculation of interaction …

The non-relativistic large-Z expansion of the exchange energy of neutral atoms provides an
important input to modern non-empirical density functional approximations. Recent works …

In this chapter, we provide a review of the ground-state Kohn–Sham density-functional
theory of electronic systems and some of its extensions, we present exact expressions and …

The large-Z asymptotic expansion of atomic energies has been useful in determining exact
conditions for corrections to the local density approximation in density functional theory. The …

The asymmetric Hubbard dimer is a model that allows for explicit expressions of the Hartree–
Fock (HF) and Kohn–Sham (KS) states as analytical functions of the external potential, Δv …

Noncovalent interactions (NCIs) play a crucial role in biology, chemistry, material science,
and everything in between. To improve pure quantum-chemical simulations of NCIs, we …

The incorporation of a strong-interaction regime within the approximate semilocal exchange–
correlation functionals still remains a very challenging task for density functional theory. One …