- Published on 04 November 2016
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. In this EPJ B Colloquium, Marco Bernardi, winner of the Psi’K young investigator award, reviews this theoretical and computational framework, focusing on perturbative treatments of scattering, dynamics, and transport of electrons and phonons. The article examines applications of these first-principles calculations in electronics, lighting, spectroscopy, and renewable energy.
Marco Bernardi (2016),
First-principles dynamics of electrons and phonons,
European Physical Journal B, DOI: 10.1140/epjb/e2016-70399-4