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 …

We present an update on recently developed methodology and functionality in the computer
program Local Orbital Basis Suite Toward Electronic‐Structure Reconstruction (LOBSTER) …

Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …

Resonant ultrafast excitation of infrared-active phonons is a powerful technique with which
to control the electronic properties of materials that leads to remarkable phenomena such as …

Thermoelectricity offers a sustainable path to recover and convert waste heat into readily
available electric energy, and has been studied for more than two centuries. From the …

Abstract yambo is an open source project aimed at studying excited state properties of
condensed matter systems from first principles using many-body methods. As input, yambo …

At present the most successful rechargeable battery is the Li-ion battery, due to the small
size, high energy density, and low reduction potential of Li. Computational materials science …

Abstract libxc is a library of exchange–correlation functionals for density-functional theory.
We are concerned with semi-local functionals (or the semi-local part of hybrid functionals) …

Neighboring carbon and sandwiched between non‐metals and metals in the periodic table
of the elements, boron is one of the most chemically and physically versatile elements, and …