4.6 Article

Capturing the Electron-Phonon Renormalization in Molecules from First-Principles

Journal

JOURNAL OF PHYSICAL CHEMISTRY A
Volume 125, Issue 12, Pages 2682-2689

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.0c10897

Keywords

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Funding

  1. National Natural Science Foundation of China [22003073]
  2. CARCH [4205, 4411]

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The electron-phonon renormalization in molecules has been investigated, showing that it is related to the electronic structure properties of the molecules.
Since the interaction between electrons and atomic nuclei can affect the electronic structure, in recent years, first-principles-based electron-phonon renormalization methods have been applied in the condensed matter physics community to account for the influence of the electron-phonon coupling in solid systems. However, little is yet known about the behavior and trends of the electron-phonon renormalization in the molecules. In this work, the method for the electron-phonon renormalization in molecules has been derived, using which, we exhaustively investigate the zero-point renormalization in 32 molecules with three different density functions. We find that the renormalization of the highest occupied molecular orbital-lowest unoccupied molecular orbital gap due to electron-vibration coupling does not relate to the atomic masses but quite relates to the electronic structure properties of the molecules.

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