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 …

Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

Excitation gaps are of considerable significance in electronic structure theory. Two different
gaps are of particular interest. The fundamental gap is defined by charged excitations, as the …

A number of consequences of the presence of the exchange–correlation hole potential in
the Kohn–Sham potential are elucidated. One consequence is that the HOMO–LUMO orbital …

This paper clarifies why long-range corrected (LC) density functional theory gives orbital
energies quantitatively. First, the highest occupied molecular orbital and the lowest …

For ground-and excited-state studies of large molecules, it is the state of the art to combine
(time-dependent) DFT with dispersion-corrected range-separated hybrid functionals (RSHs) …

Fundamental gap renormalization due to electronic polarization is a basic phenomenon in
molecular crystals. Despite its ubiquity and importance, all conventional approaches within …

We present a broadly applicable, physically motivated, first-principles approach to
determining the fundamental gap of finite systems from single-electron orbital energies. The …

The fundamental and optical gaps of relevant molecular systems are of primary importance
for organic-based photovoltaics. Unfortunately, whereas optical gaps are accessible with …