We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

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 …

ABINIT [http://www. abinit. org] allows one to study, from first-principles, systems made of
electrons and nuclei (eg periodic solids, molecules, nanostructures, etc.), on the basis of …

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 …

For the treatment of strongly correlated electrons, the corresponding Hartree-Fock exchange
energy is used instead of the local density approximation (LDA) or generalized gradient …

Conventional density functional theory (DFT) fails for strongly correlated electron systems
due to large intra-atomic self-interaction errors. The DFT+ U method provides a means of …

The implementation of screened hybrid functionals into the wien2k code, which is based on
the linearized augmented plane wave (LAPW) basis set, is reported. The Hartree-Fock …

Optical properties of widely used semiconducting oxides namely; TiO 2, ZnO and ZrO 2 were
investigated using diffuse reflectance spectroscopy (DRS). Prior to the optical absorption …

We report experimental results on the composition and crystallography of oxides formed on
NiCrMo alloys during both high-temperature oxidation and aqueous corrosion experiments …

First principles calculations on structural, electronic, magnetic and thermoelectric properties
of newly synthesized perovskite Sr 2 HoNbO 6 are carried out at the behest of much reliable …