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 …

While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

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 …

The thermally activated delayed fluorescence (TADF) mechanism has recently attracted
significant interest in the field of organic light-emitting diodes (OLEDs). TADF relies on the …

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 …

Conspectus Density functional theory (DFT) and its time-dependent extension (TD-DFT) are
powerful tools enabling the theoretical prediction of the ground-and excited-state properties …

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) …

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 …