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 …

The advent of pump-probe spectroscopy techniques paved the way to the exploration of
ultrafast dynamics of electrons and phonons in crystalline solids. Following photo-absorption …

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 …

Cross phenomena, representing responses of a system to external stimuli, are ubiquitous
from quantum to macro scales. The Onsager theorem is often used to describe them, stating …

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 …

Semiconducting polycrystalline thin films are cheap to produce and can be deposited on
flexible substrates, yet high-performance electronic devices usually utilize single-crystal …

Methanol photoreforming is an emerging and promising technology in harnessing solar
energy to produce hydrogen as well as value-added by-products including formaldehyde …

We investigate the structural, electronic, vibrational, power, and transport properties of the β
allotrope of Ga 2 O 3 from first principles. We find phonon frequencies and elastic constants …

Thin-film photovoltaics (PV) offers a path to decarbonize global energy production.
Unfortunately, existing thin-film solar absorbers have major issues associated with either …