2025 (Current Year) Faculty Courses School of Materials and Chemical Technology Major courses
Materials Simulation
- Academic unit or major
- Major courses
- Instructor(s)
- Nobuaki Yasuo / Kazuaki Kuwahata / Ryo Maezono
- Class Format
- Lecture
- Media-enhanced courses
- -
- Day of week/Period
(Classrooms) - unknown
- Class
- -
- Course Code
- XMC.A402
- Number of credits
- 200
- Course offered
- 2025
- Offered quarter
- 3Q
- Syllabus updated
- Jul 28, 2025
- Language
- English
Syllabus
Course overview and goals
Computer simulation is a mandatory tool for understanding the structure and functionality of materials. This lecture covers theories and methods on first-principles calculations, which are based on quantum mechanics, and their applications to the understanding of structure and fundamental properties of molecules and solids. The aim of this lecture is to provide specialized knowledge on material design at the atomistic and electronic levels, which is required in current research and development of materials.
Course description and aims
By the end of this course, students will be able to: 1) Understand the basics of first-principles calculations. 2) Discuss material properties from the viewpoint of their atomistic and electronic structures.
Keywords
First-principles calculations, Molecular orbitals, Band structure
Competencies
- Specialist skills
- Intercultural skills
- Communication skills
- Critical thinking skills
- Practical and/or problem-solving skills
Class flow
As a rule, students will attend classes face-to-face. Points from the previous lectures are reviewed at the beginning of each class. The lectures and exercises on new topics are then given. Some classes will be divided into class A (molecular system) and class B (periodic system). The classification will be decided in consultation with the instructor in charge.
Course schedule/Objectives
| Course schedule | Objectives | |
|---|---|---|
| Class 1 | 【Oct 10(Fri)】Introduction to material simulations, environment settings of TSUBAME supercomputer, and unix commands | Explain materials simulations. Set up to use TSUBAME supercomputer. Use unix commands. |
| Class 2 | 【Oct 10(Fri)】Introduction to material simulations, environment settings of TSUBAME supercomputer, and unix commands | Explain materials simulations. Set up to use TSUBAME supercomputer. Use unix commands. |
| Class 3 | 【Oct 17(Fri)】 A) Molecular systems (Introduction to quantum chemical calculation) B) Periodic system (Understanding I/O relationships and preparing input data) | A) Explain quantum chemical calculation. Carry out quantum chemical calculation on TSUBAME supercomputer B) Able to understand I/O relationships and prepare input data. |
| Class 4 | 【Oct 17(Fri)】 A) Molecular systems (Introduction to quantum chemical calculation) B) Periodic system (Understanding I/O relationships and preparing input data) | A) Be able to prepare input data for quantum chemical calculations. B) Able to understand I/O relationships and prepare input data. |
| Class 5 | 【Oct 24(Fri)】 A) Molecular system (Geometry optimization and frequency analysis) B) Periodic system (Basic property calculations for verifying results) | A) Be able to perform geometry optimization and vibrational analysis. B) Able to calculate basic physical properties to verify the validity of the calculations. |
| Class 6 | 【Oct 24(Fri)】 A) Molecular system (Geometry optimization and frequency analysis) B) Periodic system (Basic property calculations for verifying results) | A) Be able to perform geometry optimization and vibrational analysis. B) Able to calculate basic physical properties to verify the validity of the calculations. |
| Class 7 | 【Oct 31(Fri)】 A) Molecular system (Transition state search and excited-state calculation) B) Periodic system（Determining computational conditions） | A) Be able to perform transition state searches and excited-state calculations. B) Able to determine computational conditions that ensure the reliability of results. |
| Class 8 | 【Oct 31(Fri)】 A) Molecular system (Transition state search and excited-state calculation) B) Periodic system（Determining computational conditions） | A) Be able to perform transition state searches and excited-state calculations. B) Able to determine computational conditions that ensure the reliability of results. |
| Class 9 | 【Nov 14(Fri)】 A) Molecular system (Practical quantum chemical calculations) B) Periodic system（Advanced topics) | A) Be able to appropriately select the level of theory when applying quantum chemical calculations. B) Able to engage with advanced topics based on the knowledge acquired so far. |
| Class 10 | 【Nov 14(Fri)】 A) Molecular system (Practical quantum chemical calculations) B) Periodic system（Advanced topics) | A) Be able to appropriately select the level of theory when applying quantum chemical calculations. B) Able to engage with advanced topics based on the knowledge acquired so far. |
| Class 11 | 【Nov 21(Fri)】 A) Molecular system Q&A B) Periodic system Q&A | Understand how to use the materials simulation method in your own research (prior approval from your supervisor required) |
| Class 12 | 【Nov 21(Fri)】 A) Molecular system Q&A B) Periodic system Q&A | Understand how to use the materials simulation method in your own research (prior approval from your supervisor required) |
| Class 13 | 【Nov 28(Fri)】Latest topics of materials simulations | Understand latest topics of materials simulations. |
| Class 14 | 【Nov 28(Fri)】Latest topics of materials simulations | Understand latest topics of materials simulations. |
Study advice (preparation and review)
To enhance effective learning, students are encouraged to spend approximately 100 minutes preparing for class and another 100 minutes reviewing class content afterwards (including assignments) for each class.
They should do so by referring to textbooks and other course material.
Textbook(s)
None
Reference books, course materials, etc.
None
Evaluation methods and criteria
Evaluations are made based on the exercises
Related courses
- XMC.A404 ： Materials Informatics
Prerequisites
None but fundamental knowledge of periodic systems (e.g., Brilloine zone) is prerequisite for the lectures of periodic systems
Other
Priority is given to students who have passed the eligibility screening for the Graduate Major in Materials and Information Sciences. “Progressive Materials Simulation (MIS.A602)” is a related course, but it is intended for doctoral students in the Graduate Major in Materials and Information Sciences. Therefore, master’s students who have passed the eligibility screening for this program should not take it.