Course Syllabus

Course Information：

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

Spring Semester
Year 2025 343042 Computational materials science 1 3.0 3 ★ Hsin-An Chen GMMR 16 1 EMI

Year-Semester	Course Number	Course Name	Phase	Credits	Hours	Required/Elective	Instructor	Class	Student NO.	Withdraw	Note
Spring Semester Year 2025	343042	Computational materials science	1	3.0	3	★	Hsin-An Chen	GMMR	16	1	EMI

Course Plan：

Instructor Hsin-An Chen　Office Hours

Email hachen@mail.ntut.edu.tw

Last Updated 2024-12-05 11:23:50

Course Objective 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 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 (optional) 7. Molecular dynamics (optional)

Evaluation and grading policy 50% Final exam 50% Report

Materials All right reserved. Do not reproduce without permission.

Foreign-language textbooks:Yes
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 無（None）

Does the course incorporate AI

Note
　

Instructor	Hsin-An Chen　Office Hours
Email	hachen@mail.ntut.edu.tw
Last Updated	2024-12-05 11:23:50
Course Objective	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	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 (optional) 7. Molecular dynamics (optional)
Evaluation and grading policy	50% Final exam 50% Report
Materials	All right reserved. Do not reproduce without permission. Foreign-language textbooks:Yes 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	無（None）
Does the course incorporate AI
Note