Ab initio self-consistent many-body theory of polarons at all couplings

Lafuente-Bartolome, Jon; Lian, Chao; Sio, Weng Hong; Gurtubay, Idoia G.; Eiguren, Asier; Giustino, Feliciano

doi:10.1103/physrevb.106.075119

Title: Ab initio self-consistent many-body theory of polarons at all couplings

Journal Article · Tue Aug 09 00:00:00 EDT 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.106.075119· OSTI ID:1881917

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Univ. of Texas at Austin, TX (United States)
Univ. of Macau (China)
Univ. of the Basque Country UPV/EHU (Spain); Donostia International Physics Center (DIPC) (Spain); Univ. of the Basque Country UPV/EHU, Bicay (Spain)

We present a theoretical framework to describe polarons from first principles within a many-body Green’s function formalism. Starting from a general electron-phonon Hamiltonian, we derive a self-consistent Dyson equation in which the phonon-mediated self-energy is composed by two distinct terms. One term is the Fan- Migdal self-energy and describes dynamic electron-phonon processes, the other term is a contribution to the self-energy originating from the static displacements of the atomic nuclei in the polaronic ground state. The lowest-order approximation to the present theory yields the standard many-body perturbation theory approach to electron-phonon interactions in the limit of large polarons, and the ab initio polaron equations introduced [Sio et al., Phys. Rev. B 99, 235139 (2019); Phys. Rev. Lett. 122, 246403 (2019)] in the limit of small polarons. A practical recipe to implement the present unifying formalism in first-principles calculations is outlined. We apply our method to the Fröhlich model, and obtain remarkably accurate polaron energies at all couplings, in line with Feynman’s polaron theory and diagrammatic Monte Carlo calculations. We also recover the well-known results of Fröhlich and Pekar at weak and strong coupling, respectively. The present approach enables predictive many-body calculations of polarons in real materials at all couplings.

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Research Organization:: Univ. of Texas, Austin, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0020129; AC02-05CH11231

OSTI ID:: 1881917

Alternate ID(s):: OSTI ID: 1897322; OSTI ID: 1903338

Journal Information:: Physical Review. B, Vol. 106, Issue 7; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Ab initio self-consistent many-body theory of polarons at all couplings

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