数据与计算发展前沿 ›› 2022, Vol. 4 ›› Issue (2): 131-140.

doi: 10.11871/jfdc.issn.2096-742X.2022.02.012

• 技术与应用 • 上一篇    

量子计算在化学等领域的研究与应用

朱伟浩*(),王坤(),许丹丹(),伍蕾影(),成彦波()   

  1. 郑州信大先进技术研究院,河南 郑州 450000
  • 收稿日期:2021-05-26 出版日期:2022-04-20 发布日期:2022-04-30
  • 通讯作者: 朱伟浩
  • 作者简介:朱伟浩,郑州信大先进技术研究院量子技术创新中心,化学工程与技术专业,硕士研究生,主要研究方向为量子计算工程化与化学应用研究。
    本文中负责量子计算在化学等领域研究进展以及量子化学模拟计算应用情况分析。
    ZHU Weihao is a master student of Quantum Technology Innovation Center, Zhengzhou Xinda Institute of Advanced Technology, majoring in Chemical Engineering and Techn-ology. His research interests include quantum computing engin-eering and chemical application research.
    In this paper, he is responsible for the research progress of quantum computation in chemistry and other fields and the analysis of the application of quantum chemistry simulation calculation
    E-mail: qdluck@foxmail.com|王坤,郑州信大先进技术研究院,量子技术创新中心主任,博士,副教授,发表学术论文40余篇,主要研究方向为量子计算与人工智能。
    本文中负责总体统稿、量子计算与量子算法应用发展方向指导。
    WANG Kun, Ph.D, Associate Professor, the Director of Quantum Technology Innovation Center of Zhengzhou Xinda Institute of Advanced Technology, has published more than 40 academic papers. His main research interests include quantum computing and artificial intelligence.
    In this paper, he is responsible for the overall draft, the principle of quantum computing and the development direction of the application of quantum algorithms.
    E-mail: wangkun@zxiat.org|许丹丹,郑州信大先进技术研究院量子技术创新中心,主要研究方向为量子计算及算法应用研究。
    本文中负责量子计算与量子算法梳理分析。
    XU Dandan, a researcher in Quantum Technolo-gy Innovation Center, Zhengzhou Xinda Institute of Advanced Technology. Her research interests include quantum computing and algorithm application research.
    In this paper, she is responsible for the analysis of quantum com-putation and quantum algorithm.
    E-mail: xudandan@zxiat.org|伍蕾影,郑州信大先进技术研究院量子技术创新中心,主要研究方向为量子信息技术政策研究。
    本文中负责量子计算理论及应用发展分析。
    WU Leiying, a researcher in Quantum Technology Innovation Center, Zhengzhou Xinda Institute of Advanced Technology. Her research interest is quantum infor-mation technology policy research.
    In this paper, she is responsible for the development and an-alysis of the theory and application of quantum computing.
    E-mail: wuleiying@zxiat.org|成彦波,郑州信大先进技术研究院量子技术创新中心,主要研究方向为量子信息前沿技术分析。
    本文中负责量子计算前沿进展及发展趋势分析。
    CHENG Yanbo, a researcher in Quan-tum Technology Innova-tion Center, Xinda Institute of Advanced Technology, Zhengzhou, China. His research interests include analysis of cutting-edge technologies of quantum information.
    In this paper, he is responsible for analysis of the frontier pro-gress and development trend of quantum computing.
    E-mail: chengyanbo@zxiat.org
  • 基金资助:
    河南省重点研发与推广专项（科技攻关）项目(212102210376)

Research and Application of Quantum Computing in Chemistry and Other Fields

ZHU Weihao*(),WANG Kun(),XU Dandan(),WU Leiying(),CHENG Yanbo()   

  1. Zhengzhou Xinda Advanced Technology Research Institute, Zhengzhou, Henan 450000, China
  • Received:2021-05-26 Online:2022-04-20 Published:2022-04-30
  • Contact: ZHU Weihao

RichHTML

44

PDF

399

摘要：

【目的】近些年来国内外量子计算技术及其应用研究发展迅速,尤其是在量子计算机软硬件系统研发及优越性试验方面取得了积极进展,本文旨在充分展现量子计算技术在材料、化学、生物医药等领域的应用及未来发展前景。【方法】重点围绕变分量子本征求解（VQE）量子算法及量子化学模拟近似计算,对近些年国内外量子计算研究团队在化学、生物及材料等领域的研究进展以及量子化学近似计算在材料化学等众多领域取得的研究成果进行综合分析。【结果】可以看出当前国内外量子计算研究团队在化学反应预测、药物分子筛选及新材料研发等创新领域的探索研究不断加速,而量子化学经典计算在许多重要领域已取得积极的应用实践成果。【结论】考虑到量子计算在大分子多电子体系模拟计算方面的巨大优势以及近些年来量子计算软硬件系统研发不断深入,未来量子计算将为材料、化学、能源、生物、医药及环保等领域的应用创新与产业升级提供重要的基础支撑,有力推动我国经济产业高质量发展。

关键词: 量子计算, 量子算法, 化学模拟, 应用

Abstract:

[Objective] In recent years, the research on quantum computing technology and its application have developed rapidly at home and abroad, especially the research and development of quantum computer hardware and software systems and superiority engineering experiments. This paper aims to fully demonstrate the application and future development prospect of quantum computing technology in the fields of materials, chemistry, biomedical and other fields. [Methods] Focusing on quantum algorithms of variational quantum eigensolver (VQE) and simulation calculation of quantum chemistry, this paper makes a comprehensive analysis on the research progress in the fields of chemistry, biology, and material made by the quantum computing research team at home and abroad in recent years, and on the research achievements in the field of material chemistry and other fields using approximate calculation of quantum chemistry. [Results] It can be seen that the exploration and research on chemical reaction prediction, drug molecular screening, new material development, and other innovative fields are accelerating. Additionally, quantum chemical computing has made positive application and practical achievements in many important fields.[Conclusions] Considering the huge advantage of quantum computing in the field of macromolecular electronic system simulation and the in-depth research on quantum computing hardware and software systems in recent years, quantum computing is expected to provide important fundamental support to the innovation of application in the fields of material, chemistry, energy, biology, medicine, and environmental protection, which will further promote the high-quality development of China's economy.

Key words: quantum computing, quantum algorithm, chemical simulation, application