应用量子化学和机器学习构建水分子势能面——介绍一个综合计算化学实验  

Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning:Introduction to a Comprehensive Computational Chemistry Experiment

作　　者：周佳 Jia Zhou(State Key Laboratory of Urban Water Resources and Environment,School of Science,Harbin Institute of Technology(Shenzhen),Shenzhen 518055,Guangdong Province,China)

机构地区：[1]哈尔滨工业大学(深圳)理学院,城市水资源与水环境国家重点实验室,广东深圳518055

出　　处：《大学化学》2024年第3期351-358,共8页University Chemistry

基　　金：深圳市教育学会“十四五”规划2021年度教育科研一般课题(YB2021004);哈尔滨工业大学(深圳)质量工程项目(高等教育教学改革项目)(HITSZERP22009);哈尔滨工业大学(深圳)思政课程和课程思政专项课题(HITSZIP22017)。

摘　　要：当前机器学习在化学及其相关学科研究中的地位日渐提高,但是在本科化学实验中还未见涉及,现有的计算化学实验多侧重应用量子化学方法研究分子性质和化学反应。为了普及机器学习这一强大工具,本文将介绍一个综合计算化学实验,适用于高年级本科生或研究生。通过本实验,学生可以初步掌握机器学习的基本原理和操作流程,同时培养学生应用量子化学和机器学习解决化学问题的能力。The status of machine learning in chemistry and related disciplines is becoming increasingly prominent,but its application in undergraduate chemistry experiments has yet to be seen.Existing computational chemistry experiments mostly focus on the application of quantum chemistry methods to study molecular properties and chemical reactions.In order to popularize machine learning as a powerful tool,this article will introduce a comprehensive computational chemistry experiment suitable for senior undergraduate students or graduate students.Through this experiment,students can gain a preliminary understanding of the basic principles and operational procedures of machine learning,while also develop their ability to apply quantum chemistry and machine learning to solve chemical problems.

关 键 词：势能面 量子化学 机器学习 计算化学实验 

分 类 号：G64[文化科学—高等教育学] O6[文化科学—教育学]