Course Syllabus

Course Information：

Year-Semester Course Number Course Name Phase Credits Hours Required/Elective Instructor Class Student NO. Withdraw Note

Spring Semester
Year 2024 329218 Computational materials science 1 3.0 3 ★ Hsin-An Chen GMMR 8 0 計中電腦教室

Year-Semester	Course Number	Course Name	Phase	Credits	Hours	Required/Elective	Instructor	Class	Student NO.	Withdraw	Note
Spring Semester Year 2024	329218	Computational materials science	1	3.0	3	★	Hsin-An Chen	GMMR	8	0	計中電腦教室

Course Plan：

Instructor Hsin-An Chen　Office Hours

Email hachen@mail.ntut.edu.tw

Last Updated 2024-05-15 18:25:26

Course Objective 本課程目的在了解「為何」與「如何」以電腦模擬方式進行材料科學研究。課程內容提及量子化學、固態物理與密度泛函理論(DFT)。而後將實際演練基本的材料模擬計算，內容包括結構最佳化、電子性質、光學性質、機械性質等，並將透過Python進行資料處理。學生可透過此課程學到材料模擬的基本原理、工作流程與實際操作，得以以理論觀點/微觀尺度評估材料議題。 The main purpose of the course is to understand “why to do” and “how to do” researches in materials science by using computer simulations. The background theory of quantum chemistry, solid-state physics and density functional theory (DFT) will be briefly introduced. The common tasks of materials simulations, including structural optimizations, electronic properties, optical properties, mechanical properties, etc., will be then demonstrated and employed. Basic commands of Python will also be introduced in doing data processing for analyses. Students will learn about basic principles, workflows and practices of materials simulations, being capable to evaluate materials’ issues from theoretical and microscopic viewpoints.

Course Schedule 議題包含以下內容： 1. 量子化學簡介 2. 固態物理簡介 3. 計算方法簡介 4. 結構最佳化 5. 材料電子性質 6. 材料機械性質 7. 分子動力學 8. 材料光學性質 (optional) The following topics would be included: 1. Introduction of quantum chemistry 2. Introduction of solid state physics 3. Background theory of the materials simulation 4. Geometry optimization 5. Electronic property 6. Mechanical property 7. Molecular dynamics 8. Optical property (optional)

Evaluation and grading policy 50% 期末考 50% 期末報告 50% Final exam 50% Report

Materials All right reserved. Do not reproduce without permission.

Foreign-language textbooks:Yes
無制式參考書籍，以講義與課堂演示為主。 No formal reference book. Follow the slides and demonstrations in class.

The access to curricular consultation Email (hachen@mail.ntut.edu.tw)

The course corresponds to the SDGs

Note
Videos for lectures in the last two weeks.

Instructor	Hsin-An Chen　Office Hours
Email	hachen@mail.ntut.edu.tw
Last Updated	2024-05-15 18:25:26
Course Objective	本課程目的在了解「為何」與「如何」以電腦模擬方式進行材料科學研究。課程內容提及量子化學、固態物理與密度泛函理論(DFT)。而後將實際演練基本的材料模擬計算，內容包括結構最佳化、電子性質、光學性質、機械性質等，並將透過Python進行資料處理。學生可透過此課程學到材料模擬的基本原理、工作流程與實際操作，得以以理論觀點/微觀尺度評估材料議題。 The main purpose of the course is to understand “why to do” and “how to do” researches in materials science by using computer simulations. The background theory of quantum chemistry, solid-state physics and density functional theory (DFT) will be briefly introduced. The common tasks of materials simulations, including structural optimizations, electronic properties, optical properties, mechanical properties, etc., will be then demonstrated and employed. Basic commands of Python will also be introduced in doing data processing for analyses. Students will learn about basic principles, workflows and practices of materials simulations, being capable to evaluate materials’ issues from theoretical and microscopic viewpoints.
Course Schedule	議題包含以下內容： 1. 量子化學簡介 2. 固態物理簡介 3. 計算方法簡介 4. 結構最佳化 5. 材料電子性質 6. 材料機械性質 7. 分子動力學 8. 材料光學性質 (optional) The following topics would be included: 1. Introduction of quantum chemistry 2. Introduction of solid state physics 3. Background theory of the materials simulation 4. Geometry optimization 5. Electronic property 6. Mechanical property 7. Molecular dynamics 8. Optical property (optional)
Evaluation and grading policy	50% 期末考 50% 期末報告 50% Final exam 50% Report
Materials	All right reserved. Do not reproduce without permission. Foreign-language textbooks:Yes 無制式參考書籍，以講義與課堂演示為主。 No formal reference book. Follow the slides and demonstrations in class.
The access to curricular consultation	Email (hachen@mail.ntut.edu.tw)
The course corresponds to the SDGs
Note	Videos for lectures in the last two weeks.