Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …

This article reviews the theory of electron-phonon interactions in solids from the point of view
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …

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 …

This fully updated second edition of The Physics of Phonons remains the most
comprehensive theoretical discussion devoted to the study of phonons, a major area of …

Relativistic effects can strongly influence the chemical and physical properties of heavy
elements and their compounds. This influence has been noted in inorganic chemistry …

The thermoelectric effect allows direct and reversible conversion of thermal energy into
electricity. As a result, thermoelectric generators and coolers can be an essential part of the …

The kagome metals AV 3 Sb 5 (A= K, Rb, and Cs) have received intensive research interest
due to the presence of charge density waves (CDWs), Z 2 topological surface states, and …

Machine-learned interatomic potentials are fast becoming an indispensable tool in
computational materials science. One approach is the ephemeral data-derived potential …

The energies of the solid reactants in the lead-acid battery are calculated ab initio using two
different basis sets at nonrelativistic, scalar-relativistic, and fully relativistic levels, and using …

Recent years have witnessed a continuous discovering of new thermoelectric materials
which has experienced a paradigm shift from try-and-error efforts to experience-based …