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.
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.
First-principles calculations, Molecular orbitals, Band structure
|✔ Specialist skills||Intercultural skills||Communication skills||Critical thinking skills||✔ Practical and/or problem-solving skills|
Points from the previous lectures are reviewed at the beginning of each class. The lectures and exercises on new topics are then given.
|Course schedule||Required learning|
|Class 1||Molecular systems (Introduction to quantum chemical calculation) and settings of TSUBAME supercomputer||Explain quantum chemical calculation. Carry out quantum chemical calculation on TSUBAME supercomputer|
|Class 2||Molecular system (Geometry optimization and frequency analysis)||Carry out geometry optimization and frequency analysis|
|Class 3||Molecular system (Transition state search)||Carry out transition state search and intrinsic reaction coordinate calculation|
|Class 4||Molecular system (Transition state search)||Carry out transition state search and intrinsic reaction coordinate calculation|
|Class 5||Molecular system (Exercises)||Apply quantum chemical calculation to exercises.|
|Class 6||Molecular system (Exercises)||Apply quantum chemical calculation to exercises.|
|Class 7||Periodic system （Structural optimization of extended solids）||Carry out a structural optimization calculation and determine the crystal structure.|
|Class 8||Periodic system （Structural optimization of extended solids）||Carry out a structural optimization calculation and determine the crystal structure.|
|Class 9||Periodic system （Electronic structure of extended solids）||Carry out an electronic structure calculation and determine the electronic band structure.|
|Class 10||Periodic system （Electronic structure of extended solids）||Carry out an electronic structure calculation and determine the electronic band structure.|
|Class 11||First-principles molecular dynamics (MD) simulation and advanced topics||Carry out a first-principles molecular dynamics (MD) calculation and understand some cutting-edge topics of material simulation methodologies.|
|Class 12||Periodic system and MD calculation (Exercises)||Apply first-principles calculations to exercises.|
|Class 13||Latest topics of materials simulations||Understand latest topics of materials simulations.|
|Class 14||Materials simulation Q&A||Materials simulation Q&A|
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.
Evaluations are made based on the exercises.
None but fundamental knowledge of periodic systems (e.g., Brilloine zone) is prerequisite for the lectures of periodic systems (7th-13th lectures (partly).)
Only TAC-MI students can register this course in 2020.