Ab initio calculations of electron-phonon interactions: theory and applications
Department of Materials, University of Oxford, and Department of Materials Science and Engineering, Cornell University
The electron-phonon interaction plays a central role in the electrical and optical properties of materials, such as for example charge and heat transport, ultrafast phenomena, light-matter interactions, superconductivity, lattice dynamics, and the temperature dependence of band structures. While electron-phonon calculations from first principles are notoriously more challenging than standard total energy calculations, theoretical and algorithmic developments have made these calculations more widely accessible during the past ten years. This increase in popularity is witnessed by the fast-growing number of papers on ab initio studies of electron-phonon physics, see for example  for an up-to-date review. Looking forward, a sustained growth in this research area can be anticipated, especially as materials genomics and high-throughput materials discovery expand towards ever more realistic calculations of materials that include the effects of finite temperature and lattice vibrations. In this colloquium I will outline the theoretical and computational framework underlying modern electron-phonon calculations from first principles, starting from elementary perturbation theory and proceeding towards many-body Green's function approaches. I will illustrate recent progress in this area by discussing representative work from our group. In particular I will touch upon our recent investigations of phonon-assisted optical absorption  and phonon-limited carrier mobilities in semiconductors , polarons in the angle-resolved photoelectron spectra of transition metal oxides [4,5], and the superconducting pairing mechanism in transition metal dichalcogenides .
 F. Giustino, Rev. Mod. Phys. 89, 015003 (2017).
 M. Zacharias and F. Giustino, Phys. Rev. B 94, 075125 (2016).
 S. Poncé, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018).
 C. Verdi, F. Caruso and F. Giustino, Nat. Commun. 8, 15769 (2017).
 J. M. Riley, F. Caruso, C. Verdi, L. B. Duffy, M. D. Watson, L. Bawden, K. Volckaert, G. van der Laan, T. Hesjedal, M. Hoesch, F. Giustino, and P. D. C. King, Nat. Commun. 9, 2305 (2018).
 C. Heil, S. Poncé, H. Lambert, M. Schlipf, E. R. Margine, and F. Giustino, Phys. Rev. Lett., 119, 087003 (2017).
Feliciano Giustino is Full Professor of Materials at the University of Oxford, and the 2017/18 Mary Shepard B. Upson Visiting Professor in Engineering at Cornell University. He holds an M.Sc. in Nuclear Engineering from Politecnico di Torino and a Ph.D. in Physics from the Ecole Polytechnique Fédérale de Lausanne. Before joining the Department of Materials at Oxford he was a postdoc at the Physics Department of the University of California at Berkeley. He specialises in electronic structure theory and the atomic-scale design of advanced functional materials. He is author of 120 research papers and one book on Materials Modelling using Density Functional Theory. He initiated the open-source software project EPW, which is now a core module of the Quantum ESPRESSO materials simulation suite.
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