Frontiers of Data and Domputing ›› 2022, Vol. 4 ›› Issue (2): 131-140.

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

• Technology and Applicaton • Previous Articles    

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;;;;


[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