MPS-VQE: A variational quantum computational chemistry simulator with matrix product states

doi:10.1016/j.cpc.2023.108897

	MPS-VQE: A variational quantum computational chemistry simulator with matrix product states
	Xu, Zhiqian 1; Fan, Yi 2; Guo, Chu 3; Shang, Honghui 2
	2024
发表期刊	COMPUTER PHYSICS COMMUNICATIONS (IF:3.748[JCR-2017],4.284[5-Year])
ISSN	0010-4655
卷号	294 页码:9
摘要	Quantum computing is attracting more and more attention in material and biological science. In the noisy intermediate-scale quantum (NISQ) computing era, the variational quantum eigensolver (VQE) is expected as an effective method to solve quantum chemistry problems which has potential quantum advantage. Classically simulating quantum algorithms plays a critical role in algorithmic development and the validation of noisy quantum devices before large-scale, fully fault-tolerant quantum computers are developed. However, most existing simulators are based on the state vector or density matrix representation of the quantum state which is faced with the memory bottleneck due to the exponential growth of memory requirement as the number of qubits increases. In this work, we present a VQE simulator based on the matrix product states (MPS) method from quantum many-body physics, and a detailed study of our MPS-VQE simulator in quantum chemistry applications. The memory requirement of MPS-VQE grows only polynomially and we demonstrate that accurate results can be obtained despite the truncation of the smallest singular values during the algorithm. A distributed parallelization scheme is also presented for massively parallel computer systems, and different implementations of the parallelization scheme based on the Julia language are benchmarked which demonstrate the efficiency and scalability of our method. Our method could open a new avenue towards large-scale classical simulation of quantum computational chemistry. (c) 2023 Elsevier B.V. All rights reserved.
关键词	Quantum computing Variational quantum eigensolver Matrix product state Quantum chemistry Parallel scalability
DOI	10.1016/j.cpc.2023.108897
收录类别	SCI
语种	英语
WOS研究方向	Computer Science ; Physics
WOS类目	Computer Science, Interdisciplinary Applications ; Physics, Mathematical
WOS记录号	WOS:001086307200001
出版者	ELSEVIER
引用统计	被引频次：1[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/2XEOYT63/21098
专题	中国科学院计算技术研究所期刊论文_英文
通讯作者	Guo, Chu; Shang, Honghui
作者单位	1.Chinese Acad Sci, Inst Comp Technol, Beijing 100190, Peoples R China 2.Univ Sci & Technol China, Key Lab Precis & Intelligent Chem, Hefei 230026, Anhui, Peoples R China 3.Hunan Normal Univ, Changsha 410081, Hunan, Peoples R China
推荐引用方式 GB/T 7714	Xu, Zhiqian,Fan, Yi,Guo, Chu,et al. MPS-VQE: A variational quantum computational chemistry simulator with matrix product states[J]. COMPUTER PHYSICS COMMUNICATIONS,2024,294:9.
APA	Xu, Zhiqian,Fan, Yi,Guo, Chu,&Shang, Honghui.(2024).MPS-VQE: A variational quantum computational chemistry simulator with matrix product states.COMPUTER PHYSICS COMMUNICATIONS,294,9.
MLA	Xu, Zhiqian,et al."MPS-VQE: A variational quantum computational chemistry simulator with matrix product states".COMPUTER PHYSICS COMMUNICATIONS 294(2024):9.