In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …

We review the role of self-consistency in density functional theory (DFT). We apply a recent
analysis to both Kohn–Sham and orbital-free DFT, as well as to partition DFT, which …

The Frenkel exciton model is a useful tool for theoretical studies of multichromophore
systems. We recently showed that the exciton model could be used to coarse-grain …

Charged excitations of the oligoacene family of molecules, relevant for astrophysics and
technological applications, are widely studied and therefore provide an excellent system for …

Approximate density functional theory (DFT) is widely used in chemistry and physics, despite
delocalization errors that affect energetic and density properties. DFT+ U (ie, semilocal DFT …

The covalent diamantyl (C28H38) and oxadiamantyl (C26H34O2) dimers are stabilized by
London dispersion attractions between the dimer moieties. Their solid-state and gas-phase …

Large benchmark sets like GMTKN55 [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19,
32184] let us analyse the performance of density functional theory over a diverse range of …

Almost all empirical parametrizations of dispersion corrections in DFT use only energy
errors, thereby mixing functional and density-driven errors. We introduce density and …