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 …

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 electronic transport behaviour of materials determines their suitability for technological
applications. We develop a computationally efficient method for calculating carrier scattering …

EPW is an open-source software for ab initio calculations of electron–phonon interactions
and related materials properties. The code combines density functional perturbation theory …

The concept of chirality is of great relevance in nature, from chiral molecules such as sugar
to parity transformations in particle physics. In condensed matter physics, recent studies …

We present TB2J, a Python package for the automatic computation of magnetic interactions,
including exchange and Dzyaloshinskii–Moriya, between atoms of magnetic crystals from …

Abstract Two-dimensional (2D) magnetic systems possess versatile magnetic order and can
host tunable magnons carrying spin angular momenta. Recent advances show angular …

One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …

Carrier mobility is at the root of our understanding of electronic devices. We present a unified
methodology for the parameter-free calculations of phonon-limited drift and Hall carrier …

Studies of laser-heated materials on femtosecond timescales have shown that the
interatomic potential can be perturbed at sufficiently high laser intensities. For gold, it has …