Many-body Green's function theory of electrons and nuclei beyond the Born-Oppenheimer approximation
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.
Main Authors
Format
Articles
Research article
Published
2020
Series
Subjects
Publication in research information system
Publisher
American Physical Society
The permanent address of the publication
https://urn.fi/URN:NBN:fi:jyu-202007175349Use this for linking
Review status
Peer reviewed
ISSN
2469-9950
DOI
https://doi.org/10.1103/PhysRevB.101.235153
Language
English
Published in
Physical Review B
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), Article 235153. https://doi.org/10.1103/PhysRevB.101.235153
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Additional information about funding
E.K.U.G. acknowledges financial support by the European Research Council Advanced Grant FACT (ERC-2017-AdG-788890).
Copyright© Authors, 2020