Hiroshima University Syllabus

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Academic Year 2022Year 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
Subject Name in
Advanced Materials Simulation
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)
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
Criterion referenced
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. Applications based on those methods are also introduced for deeper understandings. 
Class Schedule lesson1 Introduction
lesson2 Quantum chemistry
lesson3 Hamiltonian and wavefunction for many electrons
lesson4 Hartree-Fock① (Hartree-Fock approximation)
lesson5 Hartree-Fock② (LCAO approximation)
lesson6 Electron correlation
lesson7 Density functional theory
lesson8 Analytical energy gradient and optimization
lesson9 Vibrational spectra
lesson10 Mid-term examination
lesson11 Molecular dynamics① (classical mechanics)
lesson12 Molecular dynamics② (time integral)
lesson13 Molecular dynamics③ (ensemble)
lesson14 Molecular dynamics④ (application)
lesson15 Final examination

Attitude, quiz, mid-term, and final examinations 
Prints are distributed.
Reference books are introduced.  
PC or AV used in
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Learning techniques to be incorporated  
Suggestions on
Preparation and
Check your understandings by quiz.
Ask question if you have unclear points. 
Grading Method Mid term examination (30%)、final examination (40%)、quiz(30%).
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. 
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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