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  Many-body Green's function theory of electrons and nuclei beyond the Born-Oppenheimer approximation

Härkönen, V. J., van Leeuwen, R., & Gross, E. K. U. (2020). Many-body Green's function theory of electrons and nuclei beyond the Born-Oppenheimer approximation. Physical Review B, 101(23): 235153. doi:10.1103/PhysRevB.101.235153.

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PhysRevB.101.235153.pdf (Publisher version), 544KB
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https://doi.org/10.1103/PhysRevB.101.235153 (Publisher version)
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Härkönen, Ville J.1, Author
van Leeuwen, Robert2, Author
Gross, E. K. U.1, Author           
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1Max Planck Institute of Microstructure Physics, Max Planck Society, ou_2415691              
2External Organizations, ou_persistent22              

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 Abstract: The method of many-body Green's functions is developed for arbitrary systems of electrons and nuclei starting from the full (beyond Born-Oppenheimer) Hamiltonian of Coulomb interactions and kinetic energies. The theory presented here resolves the problems arising from the translational and rotational invariance of this Hamiltonian that afflict the existing many-body Green's function theories. We derive a coupled set of exact equations for the electronic and nuclear Green's functions and provide a systematic way to approximately compute the properties of arbitrary many-body systems of electrons and nuclei beyond the Born-Oppenheimer approximation. The case of crystalline solids is discussed in detail.

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 Dates: 2020-06-222020-06-15
 Publication Status: Published in print
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 Identifiers: BibTex Citekey: P13955
DOI: 10.1103/PhysRevB.101.235153
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 101 (23) Sequence Number: 235153 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008