《计算材料学（3-3）》教学大纲.docxVIP

《计算材料学（3-3）》教学大纲 一、课程基本信息 课程名称 计算材料学（3-3） Computational Materials Science Iii-Molecular Genetics 课程编码 MAT310523300 开课院部 材料科学与工程学院 课程团队 计算材料学教学团队 学分 2.5 课内学时 48 讲授 24 实验 24 上机 0 实践 0 课外学时 0 适用专业 材料物理 授课语言 中文 先修课程 计算材料学实验、计算材料学（3-1） 课程简介 （限选） 《计算材料学（3-3）》是材料物理专业材料基因工程方向的专业选修课。本课程是《计算材料学（3-1）》和《计算材料学实验》必修课程中分子模拟方法与应用的拓展与深化。本课程包含理论与实验部分，理论部分主要讲解分子动力学与Monte Carlo方法的统计物理原理，讲解分子动力学模拟在增强采样、自由能计算、平衡态与非平衡态体系研究中的相关知识与实现方法，讲解分子动力学模拟的数据分析方法与技巧，介绍分子动力学模拟方法的最新发展方向以及在不同领域的应用；实验部分以《计算材料学实验》课程中分子动力学模拟实验为基础，指导学生开展实验设计和自主探索。通过本课程，一方面，使学生掌握分子模拟的基础理论与实用知识；另一方面，使学生能够熟练使用模拟软件进行简单体系的分子动力学模拟研究，启蒙学生采用分子动力学模拟进行科学研究，锻炼学生提出问题、解决问题、学术报告、交流讨论的综合能力。 This is an elective course for students majoring in Material Physics and the direction of material genetic engineering. This course includes theoretical and experimental parts, which expand and deepen knowledge and applications of molecular simulations introduced in compulsory courses of Computational Materials Science (3-1) and Computational Materials Experiments. The theoretical part mainly explains statistical physics principles of molecular dynamics (MD) and Monte Carlo method; teaches knowledge and implementation of MD simulations in enhanced sampling, free energy calculation, equilibrium and nonequilibrium systems; instructs methods and skills for post-MD analyses; introduces the latest development direction of MD simulation methods and application in different fields. The experiment part is based on MD simulation experiments in the course of Computational Materials Experiments, guiding students to carry out experimental design and independent exploration. Through this course, on the one hand, students are expected to master basic theory and practical knowledge of molecular simulation. On the other hand, this course would enable students skillfully use Materials Studio software to conduct MD simulations for simple systems, enlighten students to use MD simulations for scientific research, and train students’ comprehensive ability to propose questio