Hiroshima University Syllabus

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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
Subject Name in
Quantum Chemistry
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
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
(Applicable only to targeted subjects for undergraduate students)
Criterion referenced
(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)
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. 
Reference book: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover Books on Chemistry)  Attila Szabo, Neil S. Ostlund.
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
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Learning techniques to be incorporated  
Suggestions on
Preparation and
(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.  
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  
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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