| 课程号 |
00333736 |
学分 |
3 |
| 英文名称 |
Fundamentals and Applications of Molecular Simulations |
| 先修课程 |
无 |
| 中文简介 |
本课程将为学生提供对原子和分子尺度上材料建模和模拟的概念和技术的入门级理解。通过从计算材料和软物质研究前沿提炼的例子，讨论最流行的分子模拟方法的基本原理和应用，包括蒙特卡罗（MC）模拟、分子动力学（MD）方法和密度泛函理论（DFT）。 |
| 英文简介 |
This course will provide the students with an introductory level understanding of the concepts and techniques for the modeling and simulations of materials on atomistic and molecular scales. Both fundamentals and applications of the most popular molecular simulation methods including Monte Carlo (MC) simulations, Molecular Dynamics (MD) methods and Density Functional Theory (DFT) will be discussed, through examples distilled from the frontier of computational materials and soft matter research. |
| 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 |
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| 平台课类型 |
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| 授课语言 |
英文 |
| 教材 |
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| 参考书 |
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| 教学大纲 |
This course will provide the students with an introductory level understanding of the concepts and techniques for the modeling and simulations of materials on atomistic and molecular scales. Both fundamentals and applications of the most popular molecular simulation methods including Monte Carlo (MC) simulations, Molecular Dynamics (MD) methods and Density Functional Theory (DFT) will be discussed, through examples distilled from the frontier of computational materials and soft matter research.
1. Essence of statistical mechanics and C/C++ programming
2. Fundamentals of Monte-Carlo simulation
3. Monte-Carlo simulations in different ensembles
4. Case study: Phase transitions in colloids
5. Optimization via simulated annealing
6. Fundamentals of molecular dynamics
7. Case study: Self-diffusion in liquid Argon
8. Many-body Schr？dinger equation
9. Fundamentals of density functional theory
10. Equilibrium structure of materials: calculations vs. Experiment
11. Elastic properties of materials
12. Vibrations of molecules and solids
13. Phonons, vibrational spectroscopy, and thermodynamics
14. Band structures and photoelectron spectroscopy
15. Dielectric function and optical spectra
课堂讲授
Class Project Assignments (2 class projects) 70%
Final Project 30%
Total 100%
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| 教学评估 |
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