Theory Department
Max Planck Institute of Microstructure Physics
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Härkönen, Ville J., van Leeuwen, Robert, Gross, E. K. U.

Many-body Green's function theory of electrons and nuclei beyond the Born-Oppenheimer approximation
Physical Review B 101, (23),pp 235153/1-20 (2020)
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.