The electron-phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges.


Journal

The Journal of chemical physics
ISSN: 1089-7690
Titre abrégé: J Chem Phys
Pays: United States
ID NLM: 0375360

Informations de publication

Date de publication:
07 Apr 2023
Historique:
medline: 9 4 2023
entrez: 8 4 2023
pubmed: 9 4 2023
Statut: ppublish

Résumé

Electron-phonon (e-ph) interaction plays a crucial role in determining many physical properties of the materials, such as the superconducting transition temperature, the relaxation time and mean free path of hot carriers, the temperature dependence of the electronic structure, and the formation of the vibrational polaritons. In the past two decades, the calculations of e-ph properties from first-principles has become possible. In particular, the renormalization of electronic structures due to e-ph interaction can be evaluated, providing greater insight into the quantum zero-point motion effect and the temperature dependence behavior. In this perspective, we briefly overview the basic theory, outline the computational challenges, and describe the recent progress in this field, as well as future directions and opportunities of the e-ph coupling calculations.

Identifiants

pubmed: 37031103
doi: 10.1063/5.0140724
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

130901

Auteurs

Honghui Shang (H)

Institute of Computing Technology, Chinese Academy of Sciences, Beijing 100190, China.

Jinlong Yang (J)

Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Anhui, Hefei 230026, China.

Classifications MeSH