量子计算技术在电池材料化学模拟中的实用化探索  

Practical exploration of quantum computational chemistry simulation in the field of batteries

作　　者：赵童格 陈岳 于春霖 陆玉虎 吕启闻 吴嘉杰 曹希 周朋 张鲁峰 郑平 石金晶[3] Zhao Tongge;Chen Yue;Yu Chunlin;Lu Yuhu;Lv Qiwen;Wu Jiajie;Cao Xi;Zhou Peng;Zhang Lufeng;Zheng Ping;Shi Jinjing(China Great Wall Technology Group Co.,Ltd.,China Great Wall Research Institute,Shenzhen 518000,China;China Electronics Corporation,Science and Technology Development Department,Shenzhen 518000,China;School of Electronic Information,Central South University,Changsha 410083,China)

机构地区：[1]中国长城科技集团股份有限公司中国长城研究院,广东深圳518000 [2]中国电子信息产业集团有限公司科技发展部,广东深圳518000 [3]中南大学电子信息学院,湖南长沙410083

出　　处：《电子技术应用》2025年第2期1-10,共10页Application of Electronic Technique

基　　金：中国电子信息产业集团有限公司核心科研项目;深圳市科技计划项目(JCYJ20220818102014029)。

摘　　要：量子计算技术的迅速发展,为解决新能源领域中的实际问题带来了加速潜力,特别是在复杂电池材料的模拟与设计上。与此同时,随着可再生能源和电动交通等新兴产业的快速崛起,对高效、精准地计算新能源电池材料特性的需求愈发迫切,传统计算方法在此类高复杂度问题上存在求解精度不足、资源消耗量大等诸多困难。而量子计算以其独特的计算方式和潜力,为进一步解决相关问题提供了新颖的思路和解决方案。概述了量子化学模拟的基础计算原理,对用于电池材料化学特性模拟中常用的量子算法进行了总结,探讨了多款量子化学模拟使用的新型软件包工具,并结合各汽车企业的应用案例,阐述了量子化学模拟在电池领域的实际应用情况。本研究为电池材料模拟、基态能量计算和性能优化提供了新的思路和方法,有望助力新能源电池材料的优化发展。Quantum computing technology offers acceleration potential for solving practical issues in the field of new energy,particularly in the simulation of complex battery materials.Concurrently,the rapid growth of emerging industries such as renewable energy and electric transportation has intensified the need for efficient and precise calculations of battery material properties,which encounter difficulties for using traditional computing methods to solve these problems.Quantum computing provides novel insights for tackling these challenges.Initiating with the foundational computational principles,this paper delineates the commonly utilized quantum algorithms for simulating the chemical properties of battery materials.Additionally,a range of innovative software tools used in quantum simulations are thoroughly introduced,and application cases from various automotive companies are analyzed to elucidate the practical applications of quantum chemistry simulations in the field of batteries.Our work provides new insights and methodologies for battery material simulations,ground-state energy calculations,and performance optimization,with the potential to contribute to the optimized development of new energy battery materials.

关 键 词：量子计算 量子化学模拟 电池特性分析 变分量子特征求解 量子相位估计 

分 类 号：O413[理学—理论物理] TP399[理学—物理]