Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.