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 …

The density functional theory (DFT) foundations date from the 1920s with the work of
Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s …

Kohn–Sham density functionals are widely used; however, no currently available exchange–
correlation functional can predict all chemical properties with chemical accuracy. Here we …

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 …

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …

We present a hybrid metageneralized-gradient-approximation functional, revM06, which is
based on adding Hartree–Fock exchange to the revM06-L functional form. Compared with …

Based on the modified Perdew and Wang exchange functional (MPW) and Becke's 1995
correlation functional (B95), we developed two hybrid meta density functional theory …

We report how closely the Kohn− Sham highest occupied molecular orbital (HOMO) and
lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory …

The accurate prediction of physicochemical properties of condensed systems is a
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …

We derive the form for an exact exchange energy density for a density decaying with
Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended …