Exact factorization of the many-body Green's function theory of electrons and nuclei

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Abstract

We combine the recently developed many-body Green's function theory for electrons and nuclei with the exact factorization of the wave function. The existing Born-Oppenheimer Green's functions are shown to be special cases of our exact approach. We consider the limitations of the laboratory frame formulation of the Green's function theory and discuss why the body-fixed frame formulation is needed in order to go beyond the Born-Oppenheimer theory. We give exact forms of the electronic and nuclear Green's functions written in terms of the exact factorized states, providing a systematic approach beyond the Born-Oppenheimer approximation. The lowest order approximation to the exact electronic Green's function is found to be an expected value of the Born-Oppenheimer electronic Green's function with respect to the nuclear density.
Original languageEnglish
Article number205137
Number of pages10
JournalPhysical Review B
Volume106
Issue number20
DOIs
Publication statusPublished - 22 Nov 2022
Publication typeA1 Journal article-refereed

Keywords

  • Green's function techniques
  • quantum mechanics/molecular mechanics
  • Born-Oppenheimer

Publication forum classification

  • Publication forum level 2

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