大学化学2025，Vol.40Issue(3)：140-147,8.DOI:10.12461/PKU.DXHX202405164
基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用
Application of Machine Learning Potential-based Theoretical Simulations in Undergraduate Teaching Laboratory Course Design
摘要
Abstract
Integrating theoretical simulation courses into undergraduate education for chemistry and materials science is of great significance for cultivating modern chemistry talents.Using the simulation methods and software developed by our research group,we designed two simulation experiments:"Construction of the Potential Energy Surface for H2 Dissociation on the Cu(111)Surface"and"Characterization and Simulation of Acidity on Zeolite Molecular Sieve Surfaces".These experiments aim to deepen the undergraduates'comprehension of theoretical simulations and highlight the transformative advancements driven by artificial intelligence technology.关键词
理论模拟实验/人工智能/势能面搜索Key words
Experiment of simulation/Artificial intelligence/Potential energy surface exploration分类
社会科学引用本文复制引用
谢忻恬,马思聪,李晔飞,商城,刘智攀..基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用[J].大学化学,2025,40(3):140-147,8.基金项目
国家自然科学基金(12188101,22033003,22122301,91945301,91745201) （12188101,22033003,22122301,91945301,91745201）
中央高校基本科研基金(20720220011) （20720220011）
腾讯基金会科学探索奖 （）
