Positron annihilation spectroscopy is particularly suitable for studying vacancy-type
defects<? format?> in semiconductors. Combining state-of-the-art experimental and …

The need for accurate calculations on atoms and diatomic molecules is motivated by the
opportunities and challenges of such studies. The most commonly used approach for all …

Perovskite photovoltaics advance rapidly, but questions remain regarding point defects:
while experiments have detected the presence of electrically active defects no …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

We report on the background, current status, and current lines of development of the octopus
project. This program materializes the main equations of density‐functional theory in the …

Cation vacancies on both sublattices (V Ti, V Sr) have been identified in homoepitaxial
pulsed laser deposited SrTiO 3 films using high intensity variable energy positron …

Density functional theory (DFT) provides the most widely used models for simulating
molecules and materials based on the fundamental laws of quantum mechanics. It earned …

The present study aims at exploring the structural, morphological, optical, defects and phase
related aspects of the sol-gel synthesized highly pure tin oxide (SnO 2) nanocrystallites as a …

In this paper, a framework of using h-adaptive finite element method for the Kohn–Sham
equation on the tetrahedron mesh is presented. The Kohn–Sham equation is discretized by …

The Kohn--Sham model is a powerful, widely used approach for computation of ground state
electronic energies and densities in chemistry, materials science, biology, and nanoscience …