Modeling properties of chemical species and chemical reactions requires usually the
quantum-mechanical level of description. Approximated methods to solve the electronic …

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 …

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 this work, we systematically evaluate the accuracy in band gap prediction of range-
separated hybrid functionals on a large set of semiconducting and insulating materials and …

Density functional theory (DFT) is an incredible success story. The low computational cost,
combined with useful (but not yet chemical) accuracy, has made DFT a standard technique …

We present an analysis of the performances of a parameter free density functional model
(PBE0) obtained combining the so called PBE generalized gradient functional with a …

In order to discriminate between approximations to the exchange-correlation energy E XC
[ρ↑, ρ↓], we employ the criterion of whether the functional is fitted to a certain experimental …

The ground-state energy and density of a many-electron system are often calculated by
Kohn-Sham density functional theory. We describe a ladder of approximations for the …

Ref.[1] was to present a simple, nonempirical derivation of a simplified generalized gradient
approximation (GGA) for the exchange-correlation energy of density functional theory …

Results from numerical tests of nine approximate exchange–correlation energy functionals
are reported for various systems—atoms, molecules, surfaces, and bulk solids. The …