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科目の基本情報
| 開講年度 | 2020 年度 | |
|---|---|---|
| 開講区分 | 工学研究科(博士前期課程)物理工学専攻 | |
| 領域 | 主領域 : E | |
| 受講対象学生 |
大学院(修士課程・博士前期課程・専門職学位課程) : 1年次 |
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| 選択・必修 | 選択 |
|
| 授業科目名 | 物質情報学特論 | |
| ぶっしつじょうほうがくとくろん | ||
| Theory of Electronic Structure and Materials Informatics | ||
| 単位数 | 2 単位 | |
| ナンバリングコード | EN-PHYS-5
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| 開放科目 | 非開放科目 | |
| 開講学期 |
前期 |
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| 開講時間 |
金曜日 1, 2時限 |
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| 開講場所 | ||
| 担当教員 | 中村 浩次（工学研究科物理工学専攻） | |
| NAKAMURA, Kohji | ||
| SDGsの目標 |
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学修の目的と方法
| 授業の概要 | Many properties of materials can now be determined from electronic structures. This course aims to provide an overview on theory of electronic structure and materials informatics. An attention is first drawn to electronic structure calculation methods, started by quantum mechanics and various numerical methods used in solving one- and many-particles problems. A particular emphasis is placed on method based on Hartree-Fock approximation and Density functional theory. Then, by introducing an idea of crystal and reciprocal lattice structures, which leads to Bloch theorem for a lattice periodicity, models of nearly free and tightly bound electrons in weak periodic potential are learned, and various advanced electronic structure calculation methods are reviewed. Finally, data science, related on structures and properties of materials, is illustrated where machine learning technique for predicting the structures and properties is addressed. |
|---|---|
| 学修の目的 | The purpose of this course is to provide fundamental knowledge on electronic structures of solids. |
| 学修の到達目標 | The goal of this course is to understand electronic structure of solids and material properties from the electronic structures. |
| ディプロマ・ポリシー |
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| 成績評価方法と基準 | Grade will be decided based on reports and attendance. Attendance more the 80% will be required. |
| 授業の方法 | 講義 |
| 授業の特徴 |
教員と学生、学生相互のやり取りが、ほぼ英語で進められる授業 |
| 授業改善の工夫 | |
| 教科書 | |
| 参考書 | バンド理論（小口多美夫、内田老鶴圃） Electronic structure: Basic theory and practical methods （Richard M. Martin, Cambridge） |
| オフィスアワー | Friday 12:00～12：50: Room#6402, 4F, Second Joint building E-mail before visit will be required: nakamura.kohji@mie-u.ac.jp |
| 受講要件 | |
| 予め履修が望ましい科目 | |
| 発展科目 | Seminar in Electronic Structure and Materials Informatics |
| その他 |
英語対応授業である。 |
授業計画
| MoodleのコースURL |
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| キーワード | |
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| Key Word(s) | Electronic structures, Material properties, Material informatics |
| 学修内容 | 1. Introduction 2. Quantum mechanical basis for electronic structure 3. Perturbation and variation methods 4. Schrödinger equation and hydrogen atom 5. Dirac equation and electron spin 6. Theory for many-electron systems 7. Hartree-Fock approximation and configuration interaction 8. Density functional theory 9. Kohn-Sham equation and local density approximation 10. Crystal and reciprocal lattices 11. Bloch theory 12. Nearly free and tightly bound electrons in weak periodic potential 13. Advanced electronic structure calculation methods 14. Predicting material properties from electronic structures 15. Machine learning techniques for predicting materials properties. |
| 事前・事後学修の内容 |