Many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point

Andrea Marini, S. Poncé, X. Gonze

Research output: Contribution to journalArticlepeer-review

34 Citations (Scopus)

Abstract

The electron-phonon interaction plays a crucial role in many fields of physics and chemistry. Nevertheless, its actual calculation by means of modern many-body perturbation theory is weakened by the use of model Hamiltonians that are based on parameters difficult to extract from the experiments. Such shortcoming can be bypassed by using density-functional theory to evaluate the electron-phonon scattering amplitudes, phonon frequencies, and electronic bare energies. In this work, we discuss how a consistent many-body diagrammatic expansion can be constructed on top of density-functional theory. In that context, the role played by screening and self-consistency when all the components of the electron-nucleus and nucleus-nucleus interactions are taken into account, is paramount. A way to avoid overscreening is notably presented. Finally, we derive cancellation rules as well as internal consistency constraints in order to draw a clear, sound, and practical scheme to merge the many-body perturbation and density-functional theory.

Original languageEnglish
Article number224310
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume91
Issue number22
DOIs
Publication statusPublished - 24 Jun 2015
Externally publishedYes

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