Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …

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 …

The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

Over the last few years, extraordinary advances in experimental and theoretical tools have
allowed us to monitor and control matter at short time and atomic scales with a high degree …

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 efficient extraction of force constants (FCs) is crucial for the analysis of many
thermodynamic materials properties. Approaches based on the systematic enumeration of …

Real-space grids are a powerful alternative for the simulation of electronic systems. One of
the main advantages of the approach is the flexibility and simplicity of working directly in real …

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

We apply first-principles calculations to lead selenide (PbSe) and lead telluride (PbTe) and
their alloys (PbTe 1− x Se x), which are potentially good thermoelectric materials, to …

The density functional theory (DFT) computation of electronic structure, total energy and
other properties of materials, is a field in constant progress. In order to stay at the forefront of …