| 课程号 |
00333558 |
学分 |
3 |
| 英文名称 |
The Materials Genome Assessment |
| 先修课程 |
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| 中文简介 |
本课程将对计算模型进行一个教学指导。计算模型已经有了很广泛的应用，例如它可以用于加速的新材料的研发。如今，利用软件实现简单的物理方程，使研究人员能够开展具有预测能力的“虚拟”实验。这些代码在大型高性能的计算中心中运行，这里成千上万的计算机节点都同时工作。本课程力图使学生认识到发现新材料的重要性及其重大的社会意义。在动手课程里，我们会为学生教授Materials Studio软件，这是一个配有经典和量子建模工具的现代计算套件。 |
| 英文简介 |
This course will provide a pedagogical introduction to computational modelling. Computational modelling is
used in a wide range of applications, for example it can be used to accelerate the discovery of new materials.
Nowadays, simple physical equations are implemented in software, enabling researchers to carry out “virtual”
experiments with predictive capabilities. These codes are implemented in large high performance computing
centres, where thousands of computer nodes are running simultaneously. The course will provide the students
with an awareness of the importance of material discovery and its societal impact, and during hands-on
sessions we will provide the students with a tutorial for Materials Studio, a modern computational suite with
both classical and quantum modeling tools. |
| 开课院系 |
工学院 |
| 通选课领域 |
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| 是否属于艺术与美育 |
否 |
| 平台课性质 |
|
| 平台课类型 |
|
| 授课语言 |
英文 |
| 教材 |
Understanding Molecular Simulations,D. Frenkel & B. Smit,Academic Press,2001；
Density functional theory: a practical introduction,D. Sholl & J.A. Steckel,John Wiley § Sons. Inc. London,2011；
A guide to Monte Carlo simulations in statistical physics,D.P. Landau,Cambridge Univ. Press,2009；
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| 参考书 |
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| 教学大纲 |
Globex
Objective:
To develop an understanding of the fundamental components of computational modelling and its application
to materials and molecules. During the first part of the course, we aim at providing the students with an
awareness of the importance of materials discovery, its societal impacts, and provide an introduction to some
exotic state of matter such as super-conductors or low-dimensional materials, such as graphene. We will also
provide an introduction to “materials genomics”. During the second part of the course, the aim is to provide a
pedagological introduction to some very simple but important computational algorithms, such as Monte Carlo
and how to solve differential equations (with little or no knowledge of the mathematics). We will then discuss
some of the most advanced quantum modelling techniques (so-called density functional theory) and classical
modelling approaches(so-called molecular dynamics), which can be applied to materials discovery. The course
will focus on applications and a tutorial to the computational suite Materials Studio will be given during handson
session.
Topics:
1. Introduction: Materials discovery to meet the challenges of the 21st century
2. Introduction: What is computational modeling, and how can it be used to investigate the “materials genome”
3. First steps with computational modeling: a short introduction to Monte Carlo
4. Hands-on: computing the value of Pi by using game theory
5. How to solve differential equations with little knowledge of the mathematics
6. Hands-on: explaining the breakdown of the Tacoma bridge
7. Strategies to guide materials design with software engineering: The Jacob Ladder of computational approaches
8. Introduction to Density functional theory: 30 years of success of the theory
9. Existing software: an introduction to the Materials Studio suite
10. Hands-on: predicting the structure of a material
11. Introduction to Molecular dynamics
12. Hands-on: adsorption of a nano-particle on a surface
13. When does the theory fail? What are the next challenges
14. High temperature superconductors and their applications
15. Exotic state of matter: relativistic electrons in Graphene, or how to get a Nobel prize with scratch tape
课堂讲授每周15学时，共三周45学时
Small Group Project Presentation 1 －30%
Small Group Project Presentation 2 － 30%
MidTerm Exam － 30%
Attendance and Participation － 10%
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| 教学评估 |
Cedric Weber：
学年度学期：16-17-3，课程班：材料基因组评估1，课程推荐得分：null，教师推荐得分：null，课程得分分数段：80及以下；
学年度学期：17-18-3，课程班：材料基因组评估1，课程推荐得分：null，教师推荐得分：null，课程得分分数段：80及以下；
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