ABSTRACT ABINIT is probably the first electronic-structure package to have been released
under an open-source license about 20 years ago. It implements density functional theory …

The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

The regulation of mechanism on the electrocatalysis process with multiple reaction
pathways is more efficient and essential than conventional material engineering for the …

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 …

Pursuing active and durable water splitting electrocatalysts is of vital significance for solving
the sluggish kinetics of the oxygen evolution reaction (OER) process in energy supply …

Electrocatalysis by atomic catalysts is a major focus of chemical and energy conversion
effort. Although transition-metal-based bulk electrocatalysts for electrochemical application …

Water electrolysis powered by renewable electricity can produce clean hydrogen, but the
technology is limited by the slow anodic oxygen evolution reaction (OER). The most active …

The recent discovery of lead-free halide double perovskites with band gaps in the visible
represents an important step forward in the design of environmentally friendly perovskite …

We discuss the generation of a library of projector augmented-wave (PAW) and ultrasoft
pseudopotentials (PPs) for all elements of the periodic table from H to Pu. The PPs are …

Owing to their high energy-conversion efficiency and inexpensive fabrication routes, solar
cells based on metal-organic halide perovskites have rapidly gained prominence as a …