WSD11000 Quantum Chemistry

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 Chemistry Program

Lecture Code WSD11000 Subject Classification Specialized Education

Subject Name 量子化学

Subject Name
（Katakana）リョウシカガク

Subject Name in
English Quantum Chemistry

Instructor ABE MINORI,OKADA KAZUMASA

Instructor
(Katakana) アベ　ミノリ,オカダ　カズマサ

Campus Higashi-Hiroshima Semester/Term 1st-Year,  Second Semester,  3Term

Days, Periods, and Classrooms (3T) Weds3-4,Thur3-4：SCI E210

Lesson Style Lecture Lesson Style
(More Details) 　

Lecture style

Credits 2.0 Class Hours/Week 　 Language of Instruction B : Japanese／English

Course Level 6 : Graduate Advanced

Course Area（Area） 25 : Science and Technology

Course Area（Discipline） 07 : Chemistry

Eligible Students Students in Master's Courses of Science

Keywords Time-dependent perturbation theory, Fermi's golden rule, Einstein coefficients, Wave function theory, Electron correlation, Hartree–Fock theory, Møller–Plesset second-order perturbation theory, Configuration interaction theory, Coupled-cluster theory

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 electronic structure of molecules is discussed under some methods of approximation. The most important method for systems of many particles uses self-consistent field procedures. When the molecules are exposed to an electromagnetic field as in a light wave, we have to deal with time-dependent perturbation theory. The half of the lecture is dedicated to the basic formalism of time-dependent quantum mechanics with special intention to light absorption. The other half is devoted to deriving important equations in wave function theories, such as Hartree–Fock (HF) theory, Møller–Plesset second-order perturbation theory (MP2), and configuration interaction (CI) theory, using a simple example of H2 molecule with a minimal basis set (i.e., a two-site-two-electron model). Students will draw potential energy curves of H2 molecules for HF, CI, and MP2 theory using the Excel software, which will help them understand the nature of electron correlation. Besides, we try to derive some equations for Coupled-Cluster theory, which is recognized as a gold standard method in quantum chemistry.

Class Schedule (Abe)
Lecture 1: Introduction
Lecture 2: HF wave function for two-site-two-electron system
Lecture 3: Energy representations for HF and　CI
Lecture 4,5: Exercise using excel (Drawing potential curves of H2 at the HF and CI levels)
Lecture 6,7: Energy representations for MP2
Lecture 8:  Exercise using excel (Drawing potential curves of H2 at the MP2 level)
(Okada)
Lecture 1: Orientation and introduction
Lecture 2: Successive approximation
Lecture 3: The Dyson time-ordering operator
Lecture 4: Representations in quantum mechanics
Lecture 5: The Landau-Zener transition
Lecture 6: Fermi's golden rule
Lecture 7: Absorption and emission of light
Lecture 8: Summary

Home assignments will be provided.

Text/Reference
Books,etc. (Abe)
Reference book: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover Books on Chemistry)  Attila Szabo, Neil S. Ostlund.
(Okada)
Textbook:
G. C. Schatz and M. A. Ratner, Quantum Mechanics in Chemistry, Dover Publications (2002).
Reference books:
P. Atkins and R. Friedman, Molecular Quantum Mechanics, 5th Ed., Oxford Univ. Press (2011).
M. D. Fayer, Elements of Quantum Mechanics, Oxford Univ. Press (2001).

PC or AV used in
Class,etc. 　

(More Details)

Learning techniques to be incorporated 　

Suggestions on
Preparation and
Review (Abe) According to the handout, students will derive important equations by themselves. Unfinished work during the lecture will be their homework. A final home assignment will be provided.
(Okada) Lectures 1-8: Read the corresponding sections of the handouts. Home assignments will be provided.

Requirements

Grading Method The grade will be determined on the basis of the total score of the submitted assignment points.

Practical Experience

Summary of Practical Experience and Class Contents based on it

Message

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 Chemistry Program
Lecture Code	WSD11000	Subject Classification	Specialized Education
Subject Name	量子化学
Subject Name （Katakana）	リョウシカガク
Subject Name in English	Quantum Chemistry
Instructor	ABE MINORI,OKADA KAZUMASA
Instructor (Katakana)	アベ　ミノリ,オカダ　カズマサ
Campus	Higashi-Hiroshima	Semester/Term	1st-Year, Second Semester, 3Term
Days, Periods, and Classrooms	(3T) Weds3-4,Thur3-4：SCI E210
Lesson Style	Lecture	Lesson Style (More Details)
Lecture style
Credits	2.0	Class Hours/Week		Language of Instruction	B : Japanese／English
Course Level	6 : Graduate Advanced
Course Area（Area）	25 : Science and Technology
Course Area（Discipline）	07 : Chemistry
Eligible Students	Students in Master's Courses of Science
Keywords	Time-dependent perturbation theory, Fermi's golden rule, Einstein coefficients, Wave function theory, Electron correlation, Hartree–Fock theory, Møller–Plesset second-order perturbation theory, Configuration interaction theory, Coupled-cluster theory
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 electronic structure of molecules is discussed under some methods of approximation. The most important method for systems of many particles uses self-consistent field procedures. When the molecules are exposed to an electromagnetic field as in a light wave, we have to deal with time-dependent perturbation theory. The half of the lecture is dedicated to the basic formalism of time-dependent quantum mechanics with special intention to light absorption. The other half is devoted to deriving important equations in wave function theories, such as Hartree–Fock (HF) theory, Møller–Plesset second-order perturbation theory (MP2), and configuration interaction (CI) theory, using a simple example of H2 molecule with a minimal basis set (i.e., a two-site-two-electron model). Students will draw potential energy curves of H2 molecules for HF, CI, and MP2 theory using the Excel software, which will help them understand the nature of electron correlation. Besides, we try to derive some equations for Coupled-Cluster theory, which is recognized as a gold standard method in quantum chemistry.
Class Schedule	(Abe) Lecture 1: Introduction Lecture 2: HF wave function for two-site-two-electron system Lecture 3: Energy representations for HF and　CI Lecture 4,5: Exercise using excel (Drawing potential curves of H2 at the HF and CI levels) Lecture 6,7: Energy representations for MP2 Lecture 8: Exercise using excel (Drawing potential curves of H2 at the MP2 level) (Okada) Lecture 1: Orientation and introduction Lecture 2: Successive approximation Lecture 3: The Dyson time-ordering operator Lecture 4: Representations in quantum mechanics Lecture 5: The Landau-Zener transition Lecture 6: Fermi's golden rule Lecture 7: Absorption and emission of light Lecture 8: Summary Home assignments will be provided.
Text/Reference Books,etc.	(Abe) Reference book: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover Books on Chemistry) Attila Szabo, Neil S. Ostlund. (Okada) Textbook: G. C. Schatz and M. A. Ratner, Quantum Mechanics in Chemistry, Dover Publications (2002). Reference books: P. Atkins and R. Friedman, Molecular Quantum Mechanics, 5th Ed., Oxford Univ. Press (2011). M. D. Fayer, Elements of Quantum Mechanics, Oxford Univ. Press (2001).
PC or AV used in Class,etc.
(More Details)
Learning techniques to be incorporated
Suggestions on Preparation and Review	(Abe) According to the handout, students will derive important equations by themselves. Unfinished work during the lecture will be their homework. A final home assignment will be provided. (Okada) Lectures 1-8: Read the corresponding sections of the handouts. Home assignments will be provided.
Requirements
Grading Method	The grade will be determined on the basis of the total score of the submitted assignment points.
Practical Experience
Summary of Practical Experience and Class Contents based on it
Message
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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