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

@article{Shang2021_JPCA_EPC,
 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.},
 author = {Shang, Honghui and Yang, Jinlong},
 doi = {10.1021/acs.jpca.0c10897},
 file = {:C$\backslash$:/Users/shanghui/Desktop/papers/acs.jpca.0c10897.pdf:pdf},
 issn = {1089-5639},
 journal = {The Journal of Physical Chemistry A},
 month = {apr},
 number = {12},
 pages = {2682--2689},
 pmid = {33755483},
 title = {Capturing the Electron–Phonon Renormalization in Molecules from First-Principles},
 url = {https://pubs.acs.org/doi/10.1021/acs.jpca.0c10897},
 volume = {125},
 year = {2021}
}