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  Many-body Green’s function theory for electron-phonon interactions: The Kadanoff-Baym approach to spectral properties of the Holstein dimer

Säkkinen, N., Peng, Y., Appel, H., & van Leeuwen, R. (2015). Many-body Green’s function theory for electron-phonon interactions: The Kadanoff-Baym approach to spectral properties of the Holstein dimer. The Journal of Chemical Physics, 143(23): 234102. doi:10.1063/1.4936143.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0029-5340-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-EC27-A
Genre: Journal Article

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2015
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http://dx.doi.org/10.1063/1.4936143 (Publisher version)
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http://arxiv.org/abs/1507.04726 (Preprint)
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 Creators:
Säkkinen, Niko1, Author
Peng, Yang2, 3, Author              
Appel, Heiko2, 4, 5, Author              
van Leeuwen, Robert1, 5, Author
Affiliations:
1Department of Physics, Nanoscience Center, University of Jyväskylä, Survontie 9, 40014 Jyväskylä, Finland, ou_persistent22              
2Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
3Dahlem Center for Complex Quantum Systems and Fachbereich Physik, Freie Universität Berlin, 14195 Berlin, Germany, ou_persistent22              
4Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2074320              
5European Theoretical Spectroscopy Facility (ETSF), ou_persistent22              

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 Abstract: We present a Kadanoff-Baym formalism to study time-dependent phenomena for systems of interacting electrons and phonons in the framework of many-body perturbation theory. The formalism takes correctly into account effects of the initial preparation of an equilibrium state and allows for an explicit time-dependence of both the electronic and phononic degrees of freedom. The method is applied to investigate the charge neutral and non-neutral excitation spectra of a homogeneous, two-site, two-electron Holstein model. This is an extension of a previous study of the ground state properties in the Hartree (H), partially self-consistent Born (Gd) and fully self-consistent Born (GD) approximations published in Säkkinen et al. [J. Chem. Phys. 143, 234101 (2015)]. Here, the homogeneous ground state solution is shown to become unstable for a sufficiently strong interaction while a symmetry-broken ground state solution is shown to be stable in the Hartree approximation. Signatures of this instability are observed for the partially self-consistent Born approximation but are not found for the fully self-consistent Born approximation. By understanding the stability properties, we are able to study the linear response regime by calculating the density-density response function by time-propagation. This amounts to a solution of the Bethe-Salpeter equation with a sophisticated kernel. The results indicate that none of the approximations is able to describe the response function during or beyond the bipolaronic crossover for the parameters investigated. Overall, we provide an extensive discussion on when the approximations are valid and how they fail to describe the studied exact properties of the chosen model system.

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Language(s): eng - English
 Dates: 2015-07-162015-11-072015-12-152015-12-21
 Publication Status: Published in print
 Pages: 19
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.4936143
arXiv: 1507.04726
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 143 (23) Sequence Number: 234102 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226