Exploring electron-phonon coupling using quantum computing methods

doi:10.1088/1402-4896/ad8a01

	Exploring electron-phonon coupling using quantum computing methods
	Zhou, Pengyu 1,2; Shang, Honghui 3
	2024-12-01
发表期刊	PHYSICA SCRIPTA
ISSN	0031-8949
卷号	99 期号:12 页码:13
摘要	Quantum computing in the noisy intermediate-scale quantum ( NISQ ) era has foregrounded the importance of Variational Quantum algorithms ( VQAs ) . These algorithms are crucial for addressing complex quantum mechanical problems that challenge classical computers. One such problem is the electron-phonon ( e-ph) interaction, which is essential for determining the zero-point renormalization ( ZPR ) of electronic structure properties. The calculation of ZPR of fundamental gap relies on the accurate computation of ionization potential ( IP ) and electron affinity ( EA ) energy levels in molecular systems, where the VQAs offer the promising solutions. Despite the critical importance of IP, EA energies and ZPR in quantum chemistry calculations, research into the application of quantum algorithms for these calculations remains limited. To address these challenges, we propose two quantum algorithms for ZPR of fundamental gap calculation using Variational Quantum Deflation ( VQD ) and Quantum equation of Motion ( QEOM ) algorithm for several molecular systems. This work opens up new possibilities for the accurate and efficient study of e-ph interaction in electronic structure calculations, even with NISQ-era hardware.
关键词	variational quantum algorithms quantum equation of motion electron-phonon interaction
DOI	10.1088/1402-4896/ad8a01
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of Chinahttps://doi.org/10.13039/501100001809[T2222026] ; National Natural Science Foundation of China
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:001348511900001
出版者	IOP Publishing Ltd
引用统计
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/39468
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.Chinese Acad Sci, Inst Comp Technol, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Univ Sci & Technol China, Key Lab Precis & Intelligent Chem, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Zhou, Pengyu,Shang, Honghui. Exploring electron-phonon coupling using quantum computing methods[J]. PHYSICA SCRIPTA,2024,99(12):13.
APA	Zhou, Pengyu,&Shang, Honghui.(2024).Exploring electron-phonon coupling using quantum computing methods.PHYSICA SCRIPTA,99(12),13.
MLA	Zhou, Pengyu,et al."Exploring electron-phonon coupling using quantum computing methods".PHYSICA SCRIPTA 99.12(2024):13.