Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

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 …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

Density functional theory of electronic structure is widely and successfully applied in
simulations throughout engineering and sciences. However, for many predicted properties …

The band-gap problem and other systematic failures of approximate exchange-correlation
functionals are explained from an analysis of total energy for fractional charges. The …

This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …

One of the most important challenges in density functional theory (DFT) is the proper
description of fractional charge systems relating to the self-interaction error (SIE) …

We derive an exact representation of the exchange-correlation energy within density
functional theory (DFT) which spawns a class of approximations leading to correct long …

This Invited Article reports extensions of a recently developed approach to density functional
theory with correct long-range behavior (R. Baer and D. Neuhauser, Phys. Rev. Lett., 2005 …

The proper description of step structures in the exchange correlation potential, of charge
localization, and a reasonable prediction of band gaps have been long-standing, serious …