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

doi:10.1021/acs.jpca.0c10897

	Capturing the Electron-Phonon Renormalization in Molecules from First-Principles
	Shang, Honghui 3; Yang, Jinlong 1,2
	2021-04-01
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY A
ISSN	1089-5639
卷号	125 期号:12 页码:2682-2689
摘要	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.
DOI	10.1021/acs.jpca.0c10897
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[22003073] ; CARCH[4205] ; CARCH[4411]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000636918400029
出版者	AMER CHEMICAL SOC
引用统计	被引频次：5[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/16642
专题	中国科学院计算技术研究所期刊论文_英文
通讯作者	Shang, Honghui
作者单位	1.Univ Sci & Technol China, Dept Chem Phys, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China 2.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China 3.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Shang, Honghui,Yang, Jinlong. Capturing the Electron-Phonon Renormalization in Molecules from First-Principles[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2021,125(12):2682-2689.
APA	Shang, Honghui,&Yang, Jinlong.(2021).Capturing the Electron-Phonon Renormalization in Molecules from First-Principles.JOURNAL OF PHYSICAL CHEMISTRY A,125(12),2682-2689.
MLA	Shang, Honghui,et al."Capturing the Electron-Phonon Renormalization in Molecules from First-Principles".JOURNAL OF PHYSICAL CHEMISTRY A 125.12(2021):2682-2689.