First-principles dynamics of electrons and phonons

TL;DR

This paper reviews first-principles computational methods combining density functional theory and many-body perturbation theory to understand electron and phonon dynamics in materials, with applications in electronics, lighting, spectroscopy, and renewable energy.

Contribution

It provides a comprehensive overview of the theoretical and computational framework for studying coupled electron-phonon dynamics from first principles, highlighting recent advances.

Findings

Enhanced understanding of electron-phonon scattering mechanisms

Application of first-principles methods to energy-related materials

Insights into transport properties of materials

Abstract

First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational framework, focusing on perturbative treatments of scattering, dynamics and transport of coupled electrons and phonons. We discuss application of these first-principles calculations to electronics, lighting, spectroscopy and renewable energy.