Python在“计算材料学”教学中的应用探索  

Application of Python in Computational Materials Science Teaching

作　　者：张亚超 郑珊 ZHANG Ya-Chao;ZHENG Shan(Guizhou Provincial Key Laboratory of Computational Nano-Material Science,Guizhou Education University,Guiyang,Guizhou 550018,China;School of Chemistry and Materials Science,Guizhou Education University,Guiyang,Guizhou 550018,China)

机构地区：[1]贵州师范学院,贵州省纳米材料模拟与计算重点实验室,贵州贵阳550018 [2]贵州师范学院化学与材料学院,贵州贵阳550018

出　　处：《教育教学论坛》2021年第37期137-140,共4页Education And Teaching Forum

摘　　要：以H_(2)分子势能曲线的密度泛函理论计算为实践教学案例,探讨脚本语言Python在“计算材料学”教学中的可能应用。由于该课程实践性较强,传统教学方式既需要兼顾基础理论内容,又需要花费很大精力讲授各种计算软件的使用,无形中增大了学习难度。提出一种基于Python的计算材料学实验方案,引导学生通过实际材料计算和提问学习理论方法。Python语法简单、容易上手,且具备胶水语言的优势,可以无缝整合材料建模、理论计算、数据分析与可视化等全部过程,大大降低了教学复杂度,有助于提升学生的学习兴趣。This paper explores possible application of Python scripting in computational materials science teaching,using density functional calculations of potential curve for H_(2) as a practical case.Due to strong practice orientation of this course,traditional training process is largely devoted to cover both theoretical methods and the usage of various computational packages,making it difficult to understand.Here,we propose a Python based experiment scheme,to encourage students to learn about theoretical methods through experience and by asking proper questions.Python is simple and easy to pick up.As a glue language,it is easily adapted for an seamless integration of materials model setup,computation,as well as data analysis and visualization.Thus,it will considerably simplify the complicated teaching activities and would also improve student interests.

关 键 词：密度泛函理论 PYTHON 实践教学 材料模拟 

分 类 号：G642.0[文化科学—高等教育学]