西安交通大学计算材料学-II 课程教学大纲 一、课程基本信息 课程名称 计算材料学导论-Part2 Introduction of computational materials science: Part2 课程编号 MATL501302 课程学分 1.5 总学时 24 学时分配 理论: 24 实验: 0 上机: 0 课外: 8 （课外学时不计入总学时） 课程类型 公共课程 通识课程 学科门类基础课 专业大类基础课 专业核心课 专业选修课 集中实践 开课学期 1-1 1-2 2-1 2-2 3-1 3-2 4-1 4-2 5-1 5-2 先修课程 Basic knowledge of computer; Fundamentals of materials science and engineering; Advanced Mathematics. 教材、参考 书 及 其 他 资料 [1] David Sholl, Janice A Steckel. “Density Functional Theory: A Practical Introduction”. Wiley, 2009. [2] Feliciano Giustino. Materials Modelling using Density Functional Theory [M]. Oxford University Press, 2014. [3] Richard M. Martin, Electronic Structure: Basic theory and practical method [M]. Cambridge University Press, 2004 二、课程目标及学生应达到的能力 2.1 课程的基本要求 This course focuses on the brief introduction of first-principles calculations based on Density Functional Theory (DFT) and how to use DFT theory to solve practical problems by modeling and simulations in materials science. The purpose is to enable students to understand the basic concepts of density functional theory (DFT), to learn DFT calculations for simple solids, to grasp the basic elements in DFT calculations
and to use DFT calculations to get physical properties of solid materials. Meanwhile, this course introduces the applications of high-performance computers in DFT calculations and computational materials science. It will teach the students to use modeling and simulations for the design of advanced (new) functional materials. 2.2 课程的目标及学生应该达到的能力 1 设计/开发解决方案 Students can perform the DFT calculations by using softwares such as VASP and Materials Studio to solve the problems in materials science. 支撑毕业要求指标点 3-3： 针对材料领域的复杂工程问题，寻求合适的材料系 统或工艺流程，在设计环节中体现创新意识，并能考虑社会、健康、安全、法律、 文化及环境等因素。 2 沟通与交流 Students can communicate in english with collegues smoothly. 支撑毕业要求指标点 10-1： 能应用外语在国际化背景下就材料及相关领域问题 进行有效沟通和交流。课程目标与专业毕业要求的关联关系 毕业要求 课程目标 1 2 3 4 5 6 7 8 9 10 11 12 课 程 目 标 1 M 课 程 目 标 2 M 注：1,2,3.12 对应于专业认证毕业要求 12 条。课程目标与专业毕业要求的 关联关系用 H/M/L 标注。 三、教学内容简介 Chapter Title Teaching time (hours) 1 Introduction of computational materials science 1 2 Basic concepts of DFT and related examples 3 3 Nuts and Bolts of DFT calculations 2
4 DFT packages and high performance computing 6 5 DFT calculations for materials sciences 12 四、教学安排详表
序号 教学内容 学时 分配 教学方式 （授课、 实验、上 机、讨论） 教学要求 （知识要求及能力要求） 对课程目标 的支撑关系 第一章 Overview of computational materials science；Introduction of some approaches in computational materials science 1 授课 The brief introduction of computational materials science and some usual methods at different time/length scales. 课程目标 1 课程目标 2 第二章 The history and basic concepts of density functional theory; The process of performing DFT calculations; Some examples of DFT calculations. 3 授课 Introduction about DFT and what DFT can do; Some examples for DFT calculations solving real problems. 课程目标 1 课程目标 2 第三章 Atomistic structures (models) and related concepts; Parameters for DFT calculations 2 授课 The details for DFT calculations including atomic models and parameters for DFT calculations (using VASP as a example) 课程目标 1 课程目标 2 第四章 High performance computing for DFT calculations; DFT software packages: 6 授课 The knowledge of HPC computing; introduction about the DFT software packages such as VASP 课程目标 1 课程目标 2
VASP and Materials Studio; in-class exercise: using of HPC and Linux and MS. 第五章 DFT Calculations for Simple Solids; DFT Calculations for surface of materials; In-class exercise: using DFT to calculate the mechanical properties of metal; DFT calculations for nanoscale materials; DFT calculations for electric and magnetic properties of materials; in-class exercise: using DFT to calculate the physical properties of graphene. 12 授课 The introduction about the applications of DFT calculations solving real problems in materials science; 课程目标 1 课程目标 2