The modern version of the KKR (Korringa–Kohn–Rostoker) method represents the
electronic structure of a system directly and efficiently in terms of its single-particle Green's …

During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …

Single‐atom catalysts (SACs) have attracted extensive interest to catalyze the oxygen
reduction reaction (ORR) in fuel cells and metal–air batteries. However, the development of …

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 …

Magnetic topological insulators are narrow-gap semiconductor materials that combine non-
trivial band topology and magnetic order. Unlike their nonmagnetic counterparts, magnetic …

First-principles calculations in crystalline structures are often performed with a planewave
basis set. To make the number of basis functions tractable two approximations are usually …

Using density functional theory and Monte Carlo calculations, we study the thickness
dependence of the magnetic and electronic properties of a van der Waals interlayer …

Cesium halide double-perovskites (Cs 2 AgCrX 6; X= Cl, Br, and I) have been investigated
for potential applications in optoelectronic devices. Density functional theory (DFT) has been …

Feasibility of many emergent phenomena that intrinsic magnetic topological insulators (TIs)
may host depends crucially on our ability to engineer and efficiently tune their electronic and …

Fully nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible
with a systematic approach to the optimization of convergence with the size of the plane …