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 …

This review presents the state of the art in strain and ripple-induced effects on the electronic
and optical properties of graphene. It starts by providing the crystallographic description of …

Tuning the coordination environments of metal single atoms (M1) in single‐atom catalysts
has shown large impacts on catalytic activity and stability but often barely on selectivity in …

This article reviews the current status of lattice-dynamical calculations in crystals, using
density-functional perturbation theory, with emphasis on the plane-wave pseudopotential …

Starting from the knowledge of first-order changes of wave functions and density with
respect to small atomic displacements or infinitesimal homogeneous electric fields within the …

The macroscopic electric polarization of a crystal is often defined as the dipole of a unit cell.
In fact, such a dipole moment is ill defined, and the above definition is incorrect. Looking …

A review of the basic ideas and techniques of the spectral density-functional theory is
presented. This method is currently used for electronic structure calculations of strongly …

The General Utility Lattice Program (gulp) has been extended to include the ability to
simulate polymers and surfaces, as well as adding many other new features, and the current …

A number of new functionalities have been added to the Alloy Theoretic Automated Toolkit
(ATAT) since it was last reviewed in this journal in 2002. ATAT can now handle …

Recent developments in density functional theory (DFT) methods applicable to studies of
large periodic systems are outlined. During the past three decades, DFT has become an …