WSS20401 Advanced Materials Simulation

Hiroshima University Syllabus

Japanese

Academic Year 2024Year School/Graduate School Graduate School of Advanced Science and Engineering (Master's Course) Division of Advanced Science and Engineering Smart Innovation Program

Lecture Code WSS20401 Subject Classification Specialized Education

Subject Name 材料シミュレーション特論

Subject Name
（Katakana）ザイリョウシミュレーショントクロン

Subject Name in
English Advanced Materials Simulation

Instructor ISHIMOTO TAKAYOSHI

Instructor
(Katakana) イシモト　タカヨシ

Campus Higashi-Hiroshima Semester/Term 1st-Year, First Semester, 2Term

Days, Periods, and Classrooms (2T) Mon5-8

Lesson Style Lecture Lesson Style
(More Details) 　

講義と実習

Credits 2.0 Class Hours/Week 　 Language of Instruction J : Japanese

Course Level 5 : Graduate Basic

Course Area（Area） 25 : Science and Technology

Course Area（Discipline） 07 : Chemistry

Eligible Students Master course students (chemistry)

Keywords molecular simulation, electronic structure theory, molecular dynamics calculation, etc.

Special Subject for Teacher Education 　 Special Subject 　

Class Status
within Educational
Program
(Applicable only to targeted subjects for undergraduate students)
Criterion referenced
Evaluation
(Applicable only to targeted subjects for undergraduate students)

Class Objectives
/Class Outline The purpose is to study the Hartree-Fock method which is the basis of electronic structure calculation, post-HF, and basic of molecular dynamics simulations. Some exercises for software are prepared for deep understandings.

Class Schedule lesson1 Introduction of quantum chemistry
lesson2 Hartree-Fock
lesson3 Variational principles and electron correlations
lesson4 Exercise of energy calculations
lesson5 Geometry optimization
lesson6 Exercise of geometry optimization calculation
lesson7 Vibrational frequency
lesson8 Exercise of vibrational frequency calculation
lesson9 Electronic structure of solid
lesson10 Exercise of electronic structure calculation of solid
lesson11 Molecular dynamics
lesson12 Exercise of molecular dynamics
lesson13 Exercise
lesson14 Exercise
lesson15 Exercise

Attitude, quiz, and report

Text/Reference
Books,etc. Prints are distributed.
Reference books are introduced.

PC or AV used in
Class,etc. 　

(More Details)

Learning techniques to be incorporated 　

Suggestions on
Preparation and
Review Check your understandings by quiz and exercise.
Ask question if you have unclear points.

Requirements

Grading Method quiz(40％) and report(60%)
Over 60 points are necessary.

Practical Experience

Summary of Practical Experience and Class Contents based on it

Message If you have question, please come my room or ask by email.

Other

Please fill in the class improvement questionnaire which is carried out on all classes.
Instructors will reflect on your feedback and utilize the information for improving their teaching.

Academic Year	2024Year	School/Graduate School	Graduate School of Advanced Science and Engineering (Master's Course) Division of Advanced Science and Engineering Smart Innovation Program
Lecture Code	WSS20401	Subject Classification	Specialized Education
Subject Name	材料シミュレーション特論
Subject Name （Katakana）	ザイリョウシミュレーショントクロン
Subject Name in English	Advanced Materials Simulation
Instructor	ISHIMOTO TAKAYOSHI
Instructor (Katakana)	イシモト　タカヨシ
Campus	Higashi-Hiroshima	Semester/Term	1st-Year, First Semester, 2Term
Days, Periods, and Classrooms	(2T) Mon5-8
Lesson Style	Lecture	Lesson Style (More Details)
講義と実習
Credits	2.0	Class Hours/Week		Language of Instruction	J : Japanese
Course Level	5 : Graduate Basic
Course Area（Area）	25 : Science and Technology
Course Area（Discipline）	07 : Chemistry
Eligible Students	Master course students (chemistry)
Keywords	molecular simulation, electronic structure theory, molecular dynamics calculation, etc.
Special Subject for Teacher Education		Special Subject
Class Status within Educational Program (Applicable only to targeted subjects for undergraduate students)
Criterion referenced Evaluation (Applicable only to targeted subjects for undergraduate students)
Class Objectives /Class Outline	The purpose is to study the Hartree-Fock method which is the basis of electronic structure calculation, post-HF, and basic of molecular dynamics simulations. Some exercises for software are prepared for deep understandings.
Class Schedule	lesson1 Introduction of quantum chemistry lesson2 Hartree-Fock lesson3 Variational principles and electron correlations lesson4 Exercise of energy calculations lesson5 Geometry optimization lesson6 Exercise of geometry optimization calculation lesson7 Vibrational frequency lesson8 Exercise of vibrational frequency calculation lesson9 Electronic structure of solid lesson10 Exercise of electronic structure calculation of solid lesson11 Molecular dynamics lesson12 Exercise of molecular dynamics lesson13 Exercise lesson14 Exercise lesson15 Exercise Attitude, quiz, and report
Text/Reference Books,etc.	Prints are distributed. Reference books are introduced.
PC or AV used in Class,etc.
(More Details)
Learning techniques to be incorporated
Suggestions on Preparation and Review	Check your understandings by quiz and exercise. Ask question if you have unclear points.
Requirements
Grading Method	quiz(40％) and report(60%) Over 60 points are necessary.
Practical Experience
Summary of Practical Experience and Class Contents based on it
Message	If you have question, please come my room or ask by email.
Other
Please fill in the class improvement questionnaire which is carried out on all classes. Instructors will reflect on your feedback and utilize the information for improving their teaching.

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