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Exploring electron-phonon coupling using quantum computing methods

文献类型：期刊论文

作者Zhou, Pengyu1,2; Shang, Honghui3
刊名PHYSICA SCRIPTA
出版日期2024-12-01
卷号99期号:12页码:13
关键词variational quantum algorithms quantum equation of motion electron-phonon interaction
ISSN号0031-8949
DOI10.1088/1402-4896/ad8a01
英文摘要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.
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
语种英语
WOS记录号WOS:001348511900001
出版者IOP Publishing Ltd
源URL[http://119.78.100.204/handle/2XEOYT63/39467]  
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.

入库方式： OAI收割

来源：计算技术研究所

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