量子计算机中路测量实现非幺正耦合簇

IF 5.5 1区 化学 Q2 CHEMISTRY, PHYSICAL
Alexandre Fleury*, James Brown, Erika Lloyd, Maritza Hernandez and Isaac H. Kim, 
{"title":"量子计算机中路测量实现非幺正耦合簇","authors":"Alexandre Fleury*,&nbsp;James Brown,&nbsp;Erika Lloyd,&nbsp;Maritza Hernandez and Isaac H. Kim,&nbsp;","doi":"10.1021/acs.jctc.4c0083710.1021/acs.jctc.4c00837","DOIUrl":null,"url":null,"abstract":"<p >Many quantum algorithms rely on a quality initial state for optimal performance. Preparing an initial state for specific applications can considerably reduce the cost of probabilistic algorithms such as the well studied quantum phase estimation (QPE). Fortunately, in the application space of quantum chemistry, generating approximate wave functions for molecular systems is well studied, and quantum computing algorithms stand to benefit from importing these classical methods directly into a quantum circuit. In this work, we propose a state preparation method based on coupled cluster (CC) theory, which is a pillar of quantum chemistry on classical computers, by incorporating midcircuit measurements into the circuit construction. Currently, the most well studied state preparation method for quantum chemistry on quantum computers is the variational quantum eigensolver (VQE) with a unitary-CC with single- and double-electron excitation terms (UCCSD) ansatz whose operations are limited to unitary gates. We verify the accuracy of our state preparation protocol using midcircuit measurements by performing energy evaluation and state overlap computation for a set of small chemical systems. We further demonstrate that our approach leads to a reduction of the classical computation overhead, and the number of CNOT and T gates by 28 and 57% on average when compared against the standard VQE-UCCSD protocol.</p>","PeriodicalId":45,"journal":{"name":"Journal of Chemical Theory and Computation","volume":"20 24","pages":"10807–10816 10807–10816"},"PeriodicalIF":5.5000,"publicationDate":"2024-12-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Nonunitary Coupled Cluster Enabled by Midcircuit Measurements on Quantum Computers\",\"authors\":\"Alexandre Fleury*,&nbsp;James Brown,&nbsp;Erika Lloyd,&nbsp;Maritza Hernandez and Isaac H. Kim,&nbsp;\",\"doi\":\"10.1021/acs.jctc.4c0083710.1021/acs.jctc.4c00837\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Many quantum algorithms rely on a quality initial state for optimal performance. Preparing an initial state for specific applications can considerably reduce the cost of probabilistic algorithms such as the well studied quantum phase estimation (QPE). Fortunately, in the application space of quantum chemistry, generating approximate wave functions for molecular systems is well studied, and quantum computing algorithms stand to benefit from importing these classical methods directly into a quantum circuit. In this work, we propose a state preparation method based on coupled cluster (CC) theory, which is a pillar of quantum chemistry on classical computers, by incorporating midcircuit measurements into the circuit construction. Currently, the most well studied state preparation method for quantum chemistry on quantum computers is the variational quantum eigensolver (VQE) with a unitary-CC with single- and double-electron excitation terms (UCCSD) ansatz whose operations are limited to unitary gates. We verify the accuracy of our state preparation protocol using midcircuit measurements by performing energy evaluation and state overlap computation for a set of small chemical systems. We further demonstrate that our approach leads to a reduction of the classical computation overhead, and the number of CNOT and T gates by 28 and 57% on average when compared against the standard VQE-UCCSD protocol.</p>\",\"PeriodicalId\":45,\"journal\":{\"name\":\"Journal of Chemical Theory and Computation\",\"volume\":\"20 24\",\"pages\":\"10807–10816 10807–10816\"},\"PeriodicalIF\":5.5000,\"publicationDate\":\"2024-12-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Theory and Computation\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jctc.4c00837\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Theory and Computation","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jctc.4c00837","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

摘要

许多量子算法依赖于高质量的初始状态来获得最佳性能。为特定应用准备初始状态可以大大降低概率算法的成本,例如量子相位估计(QPE)。幸运的是,在量子化学的应用领域中,为分子系统生成近似波函数已经得到了很好的研究,量子计算算法将从将这些经典方法直接导入量子电路中受益。在这项工作中,我们提出了一种基于耦合簇(CC)理论的状态制备方法,该理论是经典计算机量子化学的支柱,通过将中路测量纳入电路结构中。目前,在量子计算机上研究得最多的量子化学态制备方法是变分量子本征求解器(VQE),它具有具有单电子和双电子激发项(UCCSD) ansatz的酉- cc,其操作仅限于酉门。我们通过对一组小型化学系统进行能量评估和状态重叠计算,验证了我们的状态制备方案的准确性。我们进一步证明,与标准VQE-UCCSD协议相比,我们的方法可以减少经典计算开销,并且CNOT和T门的数量平均减少28%和57%。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Nonunitary Coupled Cluster Enabled by Midcircuit Measurements on Quantum Computers

Nonunitary Coupled Cluster Enabled by Midcircuit Measurements on Quantum Computers

Many quantum algorithms rely on a quality initial state for optimal performance. Preparing an initial state for specific applications can considerably reduce the cost of probabilistic algorithms such as the well studied quantum phase estimation (QPE). Fortunately, in the application space of quantum chemistry, generating approximate wave functions for molecular systems is well studied, and quantum computing algorithms stand to benefit from importing these classical methods directly into a quantum circuit. In this work, we propose a state preparation method based on coupled cluster (CC) theory, which is a pillar of quantum chemistry on classical computers, by incorporating midcircuit measurements into the circuit construction. Currently, the most well studied state preparation method for quantum chemistry on quantum computers is the variational quantum eigensolver (VQE) with a unitary-CC with single- and double-electron excitation terms (UCCSD) ansatz whose operations are limited to unitary gates. We verify the accuracy of our state preparation protocol using midcircuit measurements by performing energy evaluation and state overlap computation for a set of small chemical systems. We further demonstrate that our approach leads to a reduction of the classical computation overhead, and the number of CNOT and T gates by 28 and 57% on average when compared against the standard VQE-UCCSD protocol.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation 化学-物理:原子、分子和化学物理
CiteScore
9.90
自引率
16.40%
发文量
568
审稿时长
1 months
期刊介绍: The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信