Ab initio Green's function theory of polarons
ORAL
Abstract
State-of-the-art ab initio approaches to study polarons fall into two main categories: many-body perturbation theory methods and adiabatic DFT calculations. In this talk, we present a general Green's function theory of self-trapped polarons which unifies these two seemingly disconnected approaches. We outline a series of approximations that make our theory readily amenable for implementation in current codes, and provide benchmark calculations within the Fröhlich model. This work opens the way towards full many-body calculations of polarons in real materials.
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Presenters
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Jon Lafuente-Bartolome
University of Texas at Austin
Authors
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Jon Lafuente-Bartolome
University of Texas at Austin
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Idoia G Gurtubay
University of the Basque Country UPV/EHU
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Asier Eiguren
University of the Basque Country UPV/EHU
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Feliciano Giustino
University of Texas at Austin, University of Texas