First-principles dynamics of electrons and phonons

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.

14 pages, 1 figure

References in corpus (3)

• BoltzTraP. A code for calculating band-structure dependent quantities
• Phonon anharmonicities in graphite and graphene
• Significant reduction of lattice thermal conductivity by electron-phonon interaction in silicon with high carrier concentrations: a first-principles study

Cited by in corpus (6)

• Ab initio Electron Mobility and Polar Phonon Scattering in GaAs
• Ab initio electron dynamics in high electric fields: accurate predictions of velocity-field curves
• A comprehensive study of complex non-adiabatic exciton dynamics in MoSi${}_2$N${}_4$
• Comparison of the canonical transformation and energy functional formalisms for ab initio calculations of self-localized polarons
• Many-body theory of phonon-induced spin relaxation and decoherence
• Full configuration interaction quantum Monte Carlo for coupled electron--boson systems and infinite spaces