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 …

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 …

Accurate and careful benchmarking of different density-functional approximations (DFAs)
represents an important source of information for understanding DFAs and how to improve …

We present two new exchange–correlation functionals for hybrid Kohn–Sham electronic
structure calculations based on the nonseparable functional form introduced recently in the …

Using first principles calculations, we investigate the structural, vibrational and electronic
structures of the monolayer graphene-like transition-metal dichalcogenide (MX 2) sheets …

A large panel of old and recently proposed exchange-correlation functionals belonging to
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …

This book covers the essentials of Computational Science and gives tools and techniques to
solve materials science problems using molecular dynamics (MD) and first-principles …

The Kohn and Sham approach used the once-tried electron density as the main variable to
solve the n-electron problem, as schematically illustrated in Figure 5.2. One can immediately …

The generalized gradient approximation (GGA) has been a workhorse exchange–
correlation functional for electronic structure studies of extended systems (liquid-phase …