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
Files
PhysRevB_v101a235153y2020.pdf
Files
(556.6 kB)
Name | Size | Download all |
---|---|---|
md5:c8be305c27926546a3223ee6b98576e3
|
556.6 kB | Preview Download |