MPS-VQE: A variational quantum computational chemistry simulator with matrix product states
文献类型：期刊论文
| 作者 | Xu, Zhiqian1; Fan, Yi2; Guo, Chu3; Shang, Honghui2 |
| 刊名 | COMPUTER PHYSICS COMMUNICATIONS
 |
| 出版日期 | 2024 |
| 卷号 | 294页码:9 |
| 关键词 | Quantum computing Variational quantum eigensolver Matrix product state Quantum chemistry Parallel scalability |
| ISSN号 | 0010-4655 |
| DOI | 10.1016/j.cpc.2023.108897 |
| 英文摘要 | 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. |
| WOS研究方向 | Computer Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001086307200001 |
| 出版者 | ELSEVIER |
| 源URL | [http://119.78.100.204/handle/2XEOYT63/21097]  |
| 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. |
入库方式： OAI收割
来源：计算技术研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。