Published June 22, 2020 | Version v1
Journal article Open

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

  • 1. Max Planck Institute of Microstructure Physics, Halle (Saale), Germany
  • 2. Department of Physics, Nanoscience Center, University of Jyväskylä, Jyväskylä, Finland
  • 3. Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel

Description

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.

Notes

Research funded by European Research Council Advanced Grant FACT (ERC-2017-AdG-788890).

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Additional details

Funding

European Commission
FACT - Factorizing the wave function of large quantum systems 788890