K7104030 Physical Chemistry III

Hiroshima University Syllabus

Japanese

Academic Year 2024Year School/Graduate School School of Engineering

Lecture Code K7104030 Subject Classification Specialized Education

Subject Name 物理化学III

Subject Name
（Katakana）ブツリカガク　３

Subject Name in
English Physical Chemistry III

Instructor ISHIMOTO TAKAYOSHI

Instructor
(Katakana) イシモト　タカヨシ

Campus Higashi-Hiroshima Semester/Term 3rd-Year, First Semester, 2Term

Days, Periods, and Classrooms (2T) Thur1-2,Fri1-2：ENG 112

Lesson Style Lecture Lesson Style
(More Details) 　

Lecture

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

Course Level 3 : Undergraduate High-Intermediate

Course Area（Area） 25 : Science and Technology

Course Area（Discipline） 07 : Chemistry

Eligible Students

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) Program of Applied Chemistry
（Knowledge and Understanding）
・Wide range of basic knowledge on liberal arts and specialized education, and professional basic knowledge on chemistry.
・Advanced technical knowledge of applied chemistry.
・The conception ability based on logical thinking supported by basic and technical knowledge.

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

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.
Ask question if you have unclear points.

Requirements

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.

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	School of Engineering
Lecture Code	K7104030	Subject Classification	Specialized Education
Subject Name	物理化学III
Subject Name （Katakana）	ブツリカガク　３
Subject Name in English	Physical Chemistry III
Instructor	ISHIMOTO TAKAYOSHI
Instructor (Katakana)	イシモト　タカヨシ
Campus	Higashi-Hiroshima	Semester/Term	3rd-Year, First Semester, 2Term
Days, Periods, and Classrooms	(2T) Thur1-2,Fri1-2：ENG 112
Lesson Style	Lecture	Lesson Style (More Details)
Lecture
Credits	2.0	Class Hours/Week		Language of Instruction	J : Japanese
Course Level	3 : Undergraduate High-Intermediate
Course Area（Area）	25 : Science and Technology
Course Area（Discipline）	07 : Chemistry
Eligible Students
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)	Program of Applied Chemistry （Knowledge and Understanding）・Wide range of basic knowledge on liberal arts and specialized education, and professional basic knowledge on chemistry. ・Advanced technical knowledge of applied chemistry. ・The conception ability based on logical thinking supported by basic and technical knowledge.
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
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. Ask question if you have unclear points.
Requirements
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.
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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