授業の目的 【日本語】
Goals of the Course(JPN) | | |
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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.
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. |
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到達目標 【日本語】
Objectives of the Course(JPN)) | | |
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到達目標 【英語】
Objectives 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.
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. |
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バックグラウンドとなる科目【日本語】
Prerequisite Subjects | | |
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バックグラウンドとなる科目【英語】
Prerequisite Subjects | | Quantum Chemistry I & II
Students should have some familiarity with electronic-structure theory and/or molecular dynamics techniques. |
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授業の内容【日本語】
Course Content | | |
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授業の内容【英語】
Course Content | | 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) |
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成績評価の方法と基準【日本語】
Course Evaluation Method and Criteria | | |
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成績評価の方法と基準【英語】
Course Evaluation Method and Criteria | | Final examination
A score of at least 60/100 is necessary to receive a passing grade.
A score of 59/100 or lower is a grade of "F". |
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履修条件・注意事項【日本語】
Course Prerequisites / Notes | | |
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履修条件・注意事項【英語】
Course Prerequisites / Notes | | Quantum Chemistry I & II
Students should have some familiarity with electronic-structure theory and/or molecular dynamics techniques. |
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教科書【日本語】
Textbook | | |
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教科書【英語】
Textbook | | | Handouts will be distributed in each class. |
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参考書【日本語】
Reference Book | | |
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参考書【英語】
Reference Book | | | Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (A. Szabo and N.S. Ostlund), Dover Publications, Inc. |
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授業時間外学習の指示【日本語】
Self-directed Learning Outside Course Hours | | |
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授業時間外学習の指示【英語】
Self-directed Learning Outside Course Hours | | | Students should review the exercises given in each class. |
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使用言語【英語】
Language used | | |
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使用言語【日本語】
Language used | | |
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授業開講形態等【日本語】
Lecture format, etc. | | |
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授業開講形態等【英語】
Lecture format, etc. | | Lecture
Any changes in class style will be announced on the TACT website. |
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遠隔授業（オンデマンド型）で行う場合の追加措置【日本語】
Additional measures for remote class (on-demand class) | | |
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遠隔授業（オンデマンド型）で行う場合の追加措置【英語】
Additional measures for remote class (on-demand class) | | |
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