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

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 …

This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics
simulations in condensed matter systems. By applying the classical path approximation to …

A new non-empirical exchange energy functional of the generalized gradient approximation
(GGA) type, which gives an exchange potential with the correct asymptotic behavior, is …

We describe a practical algorithm for constructing the Kohn–Sham exchange-correlation
potential corresponding to a given second-order reduced density matrix. Unlike …

Multipole moments are the first-order responses of the energy to spatial derivatives of the
electric field strength. The quality of density functional theory prediction of molecular …

Ryabinkin–Kohut–Staroverov (RKS) theory builds a bridge between wave function theory
and density functional theory by using quantities from the former to produce accurate …

Time-dependent density functional theory (TDDFT) with conventional local and hybrid
functionals such as the local and hybrid generalized gradient approximations (GGA) …

The average local ionization energy function introduced by Politzer and co-workers [Can. J.
Chem. 68, 1440 (1990)] as a descriptor of chemical reactivity has a limited utility because it …

Time-dependent Kohn–Sham density functional theory (TD-KS-DFT) is useful for calculating
electronic excitation spectra of large systems, but the low-energy spectra are often …