A few self-consistent schemes to solve the Hedin equations are presented. They include
vertex corrections of different complexity. Commonly used quasiparticle approximation for …

Band gaps and band-edge energy levels are computed using the many-body perturbation
theory within the GW approximation, with four common plasmon pole models (PPMs) and …

In view of the continuous theoretical efforts aimed at an accurate microscopic description of
the strongly correlated transition metal oxides and related materials, we show that with …

Quantum Monte Carlo (QMC) calculations of transition metal oxides are partially limited by
the availability of high-quality pseudopotentials that are both accurate in QMC and …

Abstract Pure ZnO and Al-doped ZnO nanomaterial have been successfully fabricated using
zinc acetate dihydrate in a basic aqueous solution of KOH through solution precipitation …

We have applied the many-body ab initio diffusion quantum Monte Carlo (DMC) method to
study Zn and ZnO crystals under pressure and the energetics of the oxygen vacancy, zinc …

Photocatalytic materials attract continued scientific interest due to their possible application
in energy harvesting. These applications critically rely on efficient photon absorption and …

We report, in this work, a theoretical study on the electronic, optical and electrical properties
of pure and Al doped ZnO with different concentrations. In fact, we investigate these …

We investigate ZnO, CdO, and MgO oxides crystallizing in rocksalt, wurtzite, and zincblende
structures. Whereas in MgO calculations, the conventional LDA-1/2 method is employed …

Electron transfer at the adsorbate–surface interface is crucial in many applications but the
steps taking place prior to and during the electron transfer are not always thoroughly …