学部・大学院区分
Undergraduate / Graduate		理・博前
時間割コード
Registration Code		2603006
科目区分
Course Category		分野横断科目群
Cross-disciplinary Classes
科目名　【日本語】
Course Title		アドバンス量子化学
科目名　【英語】
Course Title		Advanced Quantum Chemistry
コースナンバリングコード
Course Numbering Code
担当教員　【日本語】
Instructor		藤本 和宏 ○
担当教員　【英語】
Instructor		FUJIMOTO Kazuhiro ○
単位数
Credits		2
開講期・開講時間帯
Term / Day / Period		春 月曜日 ２時限
Spring Mon 2
授業形態
Course style		講義
Lecture
学科・専攻
Department / Program
理学専攻
必修・選択
Required / Selected
Elective


授業の目的　【日本語】
Goals of the Course(JPN)
授業の目的　【英語】
Goals of the Course
The accurate description of the electronic structure of large molecules is an important topic in the field of quantum chemistry, and is required for the accurate understanding of chemical phenomena. In this class, theoretical concepts for large-scale calculations will be covered.
到達目標　【日本語】
Objectives of the Course(JPN))
到達目標　【英語】
Objectives of the Course
By the end of this course, students should be equipped with knowledge concerning the following:
1. Understand and explain electronic-structure theory.
2. Understand and explain molecular mechanics techniques.
3. Explain characteristics and technical issues of quantum chemical calculations.
授業の内容や構成
Course Content / Plan
1. Born-Oppenheimer approximation
2. LCAO-MO theory: Hartree-Fock theory
3. Electron correlation problem
4. Basis sets in quantum chemical calculations
5. Intermolecular interactions
6. Molecular mechanics
7. How to treat a large number of particles (QM/MM, FMO, and DC)
履修条件
Course Prerequisites
Quantum Chemistry I & II
Students should have some familiarity with electronic-structure theory and/or molecular dynamics techniques.
関連する科目
Related Courses
Quantum Chemistry I & II
成績評価の方法と基準
Course Evaluation Method and Criteria
Final examination
A score of at least 60/100 is necessary to receive a passing grade.
教科書・テキスト
Textbook
Handouts will be distributed in each class.
参考書
Reference Book
Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (A. Szabo and N.S. Ostlund), Dover Publications, Inc.
課外学習等（授業時間外学習の指示）
Study Load(Self-directed Learning Outside Course Hours)
Students should review the exercises given in each class.
注意事項
Notice for Students
他学科聴講の可否
Propriety of Other department student's attendance
他学科聴講の条件
Conditions of Other department student's attendance
レベル
Level
キーワード
Keyword
履修の際のアドバイス
Advice
授業開講形態等
Lecture format, etc.
Lecture
Any changes in class style will be announced on the TACT website.
遠隔授業（オンデマンド型）で行う場合の追加措置
Additional measures for remote class (on-demand class)