Many-body Green's function theory of electrons and nuclei beyond the Born-Oppenheimer approximation
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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Physical Review BDate
2020Copyright
© Authors, 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.
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American Physical SocietyISSN Search the Publication Forum
2469-9950Publication in research information system
https://converis.jyu.fi/converis/portal/detail/Publication/41607453
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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).License
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