量子计算化学的挑战和机遇  

Challenges and opportunities of quantum-computational chemistry

作　　者：李震宇 刘杰 沈祥建 高飞雪[2] Zhenyu Li;Jie Liu;Xiangjian Shen;Feixue Gao(Hefei National Research Center for Physical Sciences at the Microscale,University of Science and Technology of China,Hefei 230026,China;Department of Chemical Sciences,National Science Foundation of China,Beijing 100085,China)

机构地区：[1]中国科学技术大学合肥微尺度物质科学国家研究中心,合肥230026 [2]国家自然科学基金委员会化学部,北京100085

出　　处：《中国科学：化学》2023年第2期119-128,共10页SCIENTIA SINICA Chimica

摘　　要：本文总结了国家自然科学基金委资助下于中国科学技术大学近期举办的“量子计算机时代的理论化学”战略研讨会的学术交流内容.首先介绍了量子计算化学的主要特点,接着说明了当前量子计算化学研究领域所面临的重要挑战,最后概述了当前我国在量子计算化学领域的研究进展,探讨了面向当前含噪和未来容错量子计算平台的发展方向.同时,面向我国重大战略发展需求,凝练了面向“量子计算机时代的理论化学”近5~10年的重大关键科学问题,提出了对面向智能和量子计算时代的电子结构新方法及应用方面加强学科发展布局的战略性资助建议.This article has summarized the main academic communications from the forum titled as “Theoretical Chemistry in the Age of Quantum Computational Chemistry” which has been granted by National Natural Science Foundation of China(NSFC) and held in Hefei on July 31, 2022. Firstly, the main characters of quantum-computational chemistry(QCC) have been introduced. And some current important challenges of the QCC are also pointed out.Secondly, we have mainly discussed the progress of the QCC in China and new research directions based on current noisy and future fault-tolerant quantum computing platforms. At the same time, in order to meet the major technical needs in future developments, some key scientific issues in this field are suggested in the next 5–10 years, and some strategic suggestions for strengthening the support of NSFC were proposed.

关 键 词：量子计算 量子计算机 理论化学 电子结构 人工智能 

分 类 号：O641.121[理学—物理化学]