模拟微观世界:从薛定谔方程到大原子模型  

Simulating the microscopic world:from the Schrödinger equation to the large atomic model

作　　者：张林峰 王涵 ZHANG Lin-Feng;WANG Han(AI for Science Institute,Beijing 100080,China;DP Technology,Beijing 100080,China;National Laboratory of Computational Physics,Institute of Applied Physics and Computational Mathematics,Beijing 100094,China;Center for Applied Physics and Technology,College of Engineering,Peking University,Beijing 100871,China)

机构地区：[1]北京科学智能研究院,北京100080 [2]北京深势科技有限公司,北京100080 [3]北京应用物理与计算数学研究所计算物理全国重点实验室,北京100094 [4]北京大学工学院应用物理与技术研究中心,北京100871

出　　处：《物理》2024年第7期431-441,共11页Physics

摘　　要：随着人工智能技术的飞速发展,其与物理建模的结合为微观尺度的科学研究带来了革命性的工具。文章介绍了从薛定谔方程出发的量子力学近似求解方法到大原子模型(LAM)的发展历程,并特别关注机器学习技术在原子尺度模拟中的应用。文中首先讨论人工智能与物理建模结合的理论基础,随后深入分析这一结合在原子尺度模拟中的实现方式,包括机器学习模型的构建和训练策略。还探讨了数据积累、软件工具和工程基础设施对推动该领域进步的重要性,并展望了大原子模型在未来科学研究和工业应用中的潜在影响。通过不断的技术创新和跨学科合作,大原子模型将在材料科学、化学工程、生物技术等多个领域发挥重要作用,推动科学研究和工业应用进入新的发展阶段。With the rapid advance of artificial intelligence,its integration with physical modeling has introduced revolutionary tools for scientific research at the microscopic scale.This paper delineates the development from the approximate solutions of quantum mechanics based on the Schrödinger equation to the emergence of the large atomic model(LAM),with particular emphasis on the application of machine learning in atomic-scale simulations.The theoretical foundations underlying the synergy between artificial intelligence and physical modeling are first discussed.This is followed by a comprehensive analysis of the implementation methodologies for this integration in atomic-scale simulations,including the construction and training strategies of machine learning models.Next,the critical roles of data accumulation,software tools,and engineering infrastructure in propelling advancements in this domain are examined.The potential impact of LAM on future scientific research and industrial applications is also envisioned.Through sustained technological innovation and interdisciplinary collaboration,it is anticipated that LAM will significantly contribute to many fields,including materials science,chemical engineering,and biotechnology,thereby ushering in a new era of development in basic research and applications.

关 键 词：人工智能 物理建模 量子力学 大原子模型 原子尺度模拟 

分 类 号：TP18[自动化与计算机技术—控制理论与控制工程] O413.1[自动化与计算机技术—控制科学与工程] O175.2[理学—理论物理]