Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …

This article reviews the theory of electron-phonon interactions in solids from the point of view
of ab initio calculations. While the electron-phonon interaction has been studied for almost a …

We probe the accuracy limit of ab initio calculations of carrier mobilities in semiconductors,
within the framework of the Boltzmann transport equation. By focusing on the paradigmatic …

Polarons—electronic charge carriers 'dressed'by a local polarization of the background
environment—are among the most fundamental quasiparticles in interacting many-body …

Ab initio calculations of the phonon-induced band structure renormalization are currently
based on the perturbative Allen-Heine theory and its many-body generalizations. These …

We present a first-principles approach to compute the transport properties of 2D materials in
an accurate and automated framework. We use density-functional perturbation theory in the …

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 …

We present a theoretical framework to describe polarons from first principles within a many-
body Green's function formalism. Starting from a general electron-phonon Hamiltonian, we …

We develop a formalism and a computational method to study polarons in insulators and
semiconductors from first principles. Unlike in standard calculations requiring large …

Intrinsic van der Waals materials layered magnets have attracted much attention, especially
the air-stable semiconductor CrSBr. Herein, we carry out a comprehensive investigation of …