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

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 rota...

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Veröffentlicht in:Physical review. B 2020-06, Vol.101 (23), p.1, Article 235153
Hauptverfasser: Härkönen, Ville J., van Leeuwen, Robert, Gross, E. K. U.
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.101.235153