Differentiable matrix product states for simulating variational quantum computational chemistry

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	Differentiable matrix product states for simulating variational quantum computational chemistry
	Guo, Chu 1; Fan, Yi 2; Xu, Zhiqian 3; Shang, Honghui 4
	2023-11-30
发表期刊	QUANTUM
ISSN	2521-327X
卷号	7 页码:15
摘要	Quantum Computing is believed to be the ultimate solution for quantum chemistry problems. Before the advent of large-scale, fully fault-tolerant quantum computers, the variational quantum eigensolver (VQE) is a promising heuristic quantum algorithm to solve real world quantum chemistry problems on nearterm noisy quantum computers. Here we propose a highly parallelizable classical simulator for VQE based on the matrix product state representation of quantum state, which significantly extend the simulation range of the existing simulators. Our simulator seamlessly integrates the quantum circuit evolution into the classical auto-differentiation framework, thus the gradients could be computed efficiently similar to the classical deep neural network, with a scaling that is independent of the number of variational parameters. As applications, we use our simulator to study commonly used small molecules such as HF, HCl, LiH and H2O, as well as larger molecules CO2, BeH2 and H4 with up to 40 qubits. The favorable scaling of our simulator against the number of qubits and the number of parameters could make it an ideal testing ground for near-term quantum algorithms and a perfect benchmarking baseline for oncoming large scale VQE experiments on noisy quantum computers.
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[T2222026] ; National Natural Science Foundation of China[22003073] ; Open Research Fund from State Key Laboratory of High Performance Computing of China[202201-00]
WOS研究方向	Physics
WOS类目	Quantum Science & Technology ; Physics, Multidisciplinary
WOS记录号	WOS:001127136500001
出版者	VEREIN FORDERUNG OPEN ACCESS PUBLIZIERENS QUANTENWISSENSCHAF
引用统计
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/38478
专题	中国科学院计算技术研究所
通讯作者	Shang, Honghui
作者单位	1.Henan Key Lab Quantum Informat & Cryptog, Zhengzhou 450000, Henan, Peoples R China 2.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China 3.Chinese Acad Sci, Inst Comp Technol, Beijing, Peoples R China 4.Univ Sci & Technol China, Key Lab Precis & Intelligent Chem, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Guo, Chu,Fan, Yi,Xu, Zhiqian,et al. Differentiable matrix product states for simulating variational quantum computational chemistry[J]. QUANTUM,2023,7:15.
APA	Guo, Chu,Fan, Yi,Xu, Zhiqian,&Shang, Honghui.(2023).Differentiable matrix product states for simulating variational quantum computational chemistry.QUANTUM,7,15.
MLA	Guo, Chu,et al."Differentiable matrix product states for simulating variational quantum computational chemistry".QUANTUM 7(2023):15.