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 |
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Hauptverfasser: | , , |
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. |
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ISSN: | 2469-9950 2469-9969 |
DOI: | 10.1103/PhysRevB.101.235153 |