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

Academic Article
Publication Date:
2015
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.
Iris type:
01.01 Articolo in rivista
Keywords:
Electron-Phonon
List of contributors:
Marini, Andrea
Authors of the University:
MARINI ANDREA
Handle:
https://iris.cnr.it/handle/20.500.14243/313341
Published in:
PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS
Journal
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