The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

We conducted a large-scale density-functional theory study on the influence of the exchange-
correlation functional in the calculation of electronic band gaps of solids. First, we use the …

The fundamental energy gap of a periodic solid distinguishes insulators from metals and
characterizes low-energy single-electron excitations. However, the gap in the band structure …

We present the theory of semilocal exchange‐correlation (XC) energy functionals which
depend on the Kohn–Sham kinetic energy density (KED), including the relevant class of …

We compile a large data set designed for the efficient benchmarking of exchange–
correlation functionals for the calculation of electronic band gaps. The data set comprises …

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating
various properties of solids as, for instance, the total energy, the electron density, or the …

Recently, exchange-correlation potentials in density functional theory were developed with
the goal of providing improved band gaps in solids. Among them, the semilocal potentials …

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 …

In density functional theory, traditional explicit density functionals such as the local density
approximation and generalized gradient approximations cannot accurately predict the band …

Density functional theory with optimally tuned range-separated hybrid (OT-RSH) functionals
has been recently suggested [Refaely-Abramson et al. Phys. Rev. Lett. 2012, 109, 226405] …