Over the last two decades, following the early developments on maximally-localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …

The nonlinear Hall effect has attracted much attention due to the famous, widely adopted
interpretation in terms of the Berry curvature dipole in momentum space. Using ab initio …

High-field charge transport in semiconductors is of fundamental interest and practical
importance. While the ab initio treatment of low-field transport is well developed, the …

Nonequilibrium dynamics governed by electron–phonon (e-ph) interactions plays a key role
in electronic devices and spectroscopies and is central to understanding electronic …

The ab initio theory of charge transport in semiconductors typically employs the lowest-order
perturbation theory in which electrons interact with one phonon (1ph). This theory is …

The parameter-free computation of charge transport properties of semiconductors is now
routine owing to advances in the ab initio description of the electron-phonon interaction …

Ab initio calculations of electron-phonon interactions in materials without adjustable
parameters have provided microscopic insights into their charge-transport properties. Other …

We develop a self-consistent Maxwell-Bloch formalism for the interaction of x-rays with two-
dimensional crystalline materials by incorporating the Bloch theorem and Coulomb many …

Electronic structure calculations in the time domain provide a deeper understanding of
nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in …

The role of electron-phonon scattering in thermoelectric transport has been paid much
attention, especially in multivalley systems. By investigating a two-valley model with electron …