Eur. Phys. J. B (2016) 89: 239
https://doi.org/10.1140/epjb/e2016-70399-4

Colloquium

First-principles dynamics of electrons and phonons^*

Department of Applied Physics and Materials Science, Steele Laboratory, California Institute of Technology, Pasadena, CA 91125, USA

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Received: 27 June 2016
Received in final form: 3 September 2016
Published online: 2 November 2016

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 electrons and phonons. Application of these first-principles calculations in electronics, lighting, spectroscopy, and renewable energy are discussed.