Ab initio self-consistent many-body theory of polarons at all couplings
Abstract
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.
- Authors:
-
[1];
[1];
[2];
[3];
[3];
[1]
- 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)
- Publication Date:
- Research Org.:
- Univ. of Texas, Austin, TX (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1881917
- Alternate Identifier(s):
- OSTI ID: 1897322; OSTI ID: 1903338
- Grant/Contract Number:
- SC0020129; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 106; Journal Issue: 7; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Polarons; Electron-phonon couling; Electronic structure; Green's functions methods; First-principles calculations
Citation Formats
Lafuente-Bartolome, Jon, Lian, Chao, Sio, Weng Hong, Gurtubay, Idoia G., Eiguren, Asier, and Giustino, Feliciano. Ab initio self-consistent many-body theory of polarons at all couplings. United States: N. p., 2022.
Web. doi:10.1103/physrevb.106.075119.
Lafuente-Bartolome, Jon, Lian, Chao, Sio, Weng Hong, Gurtubay, Idoia G., Eiguren, Asier, & Giustino, Feliciano. Ab initio self-consistent many-body theory of polarons at all couplings. United States. https://doi.org/10.1103/physrevb.106.075119
Lafuente-Bartolome, Jon, Lian, Chao, Sio, Weng Hong, Gurtubay, Idoia G., Eiguren, Asier, and Giustino, Feliciano. Tue .
"Ab initio self-consistent many-body theory of polarons at all couplings". United States. https://doi.org/10.1103/physrevb.106.075119. https://www.osti.gov/servlets/purl/1881917.
@article{osti_1881917,
title = {Ab initio self-consistent many-body theory of polarons at all couplings},
author = {Lafuente-Bartolome, Jon and Lian, Chao and Sio, Weng Hong and Gurtubay, Idoia G. and Eiguren, Asier and Giustino, Feliciano},
abstractNote = {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.},
doi = {10.1103/physrevb.106.075119},
journal = {Physical Review. B},
number = 7,
volume = 106,
place = {United States},
year = {Tue Aug 09 00:00:00 EDT 2022},
month = {Tue Aug 09 00:00:00 EDT 2022}
}
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