Density functional theory (DFT) calculations have become widespread in both chemistry and
materials, because they usually provide useful accuracy at much lower computational cost …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

According to the classification of Jacob's Ladder proposed by Perdew, density functional
approximations (DFAs) on the top (fifth) rung add the information of the unoccupied Kohn …

We show that accurate exchange–correlation hybrid functionals give very physically
optimized effective-correlation potentials, capable of correctly describing the quantum …

We have developed a critical methodology for the evaluation of the quality of hybrid
exchange-correlation (XC) density functional approximations (DFAs) based on very …

In this chapter, we provide a review of the ground-state Kohn–Sham density-functional
theory of electronic systems and some of its extensions, we present exact expressions and …

The double-hybrid (DH) time-dependent density functional theory is extended to vertical
ionization potentials (VIPs) and electron affinities (VEAs). Utilizing the density fitting …

This manuscript presents the first consistent ionization potential (IP) optimized global hybrid
functional to accurately estimate the vertical ionization and excitation energies of the inner …

Adiabatic connection models (ACMs), which interpolate between the limits of weak and
strong interaction, are powerful tools to build accurate exchange–correlation functionals. If …

Semiclassical neutral atom theory is an important constraint of the state-of-the-art
development of exchange-correlation functionals for solid-state physics. Based on this …