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 derive the exchange-correlation potential corresponding to the nonlocal van der Waals
density functional [M. Dion, H. Rydberg, E. Schröder, DC Langreth, and BI Lundqvist, Phys …

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

Phonons play a crucial role in many properties of solid-state systems, and it is expected that
topological phonons may lead to rich and unconventional physics. On the basis of the …

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 …

Decades of nanotoxicology research have generated extensive and diverse data sets.
However, data is not equal to information. The question is how to extract critical information …

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 …

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 …