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

Härkönen, Ville J.; van Leeuwen, Robert; Gross, E. K. U.

doi:10.1103/PhysRevB.101.235153

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

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Härkönen, Ville J.
Max Planck Institute of Microstructure Physics, Max Planck Society;

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Gross, E. K. U.
Max Planck Institute of Microstructure Physics, Max Planck Society;

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https://doi.org/10.1103/PhysRevB.101.235153
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Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-0008-A872-A

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.