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 …

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has
become the most popular electronic structure method in computational physics and …

In little more than 20 years, the number of applications of the density functional (DF)
formalism in chemistry and materials science has grown in an astonishing fashion. The …

We present an extended and improved version of our recently published database for
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …

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

The new generation of proposed light-emitting molecules for organic light-emitting diodes
(OLEDs) has raised considerable research interest due to its exceptional feature─ a …

is generalized to include “strong” correlation, ie, accurate computations on dissociating
chemical systems without breaking space or spin symmetries and without using multi …

The most challenging scenario for Kohn-Sham density-functional theory, that is, when the
electrons move relatively slowly trying to avoid each other as much as possible because of …

A new polarizable force field (PFF), namely atom-condensed Kohn-Sham density functional
theory approximated to second order (ACKS2), is proposed for the efficient computation of …