電子物性特論
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| 両方とも前のリビジョン前のリビジョン次のリビジョン | 前のリビジョン次のリビジョン両方とも次のリビジョン | ||
| 電子物性特論 [2022/08/25 11:58] – kimi | 電子物性特論 [2022/08/25 12:04] – [準備学習] kimi | ||
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| - execute the calculation for a small molecule for example a carbon monoxide, and | - execute the calculation for a small molecule for example a carbon monoxide, and | ||
| - perform the critical reading of the manuscripts concerned about the first principles calculations. | - perform the critical reading of the manuscripts concerned about the first principles calculations. | ||
| + | ===== 成績評価 ===== | ||
| + | Contribution for reading the text (40 percent of the grade) and Practice reports (60 percent of the grade) for objectives of this course. | ||
| + | ===== 授業内容 ===== | ||
| + | - Reading text about Basic concept of the first principles calculation | ||
| + | - Reading text about Hartree-Fock theory | ||
| + | - Reading text about Quantum chemistry method | ||
| + | - Reading text about Density functional theory | ||
| + | - Reading text about Pseudopotentials | ||
| + | - Reading text about Implementations of density functional theory | ||
| + | - Reading text about Further many-electron method | ||
| + | - Reading text about Tight-binding model | ||
| + | - Reading manuscript about and carrying out basic practice on Atomic-scale simulation environment | ||
| + | - Carrying out Practical work for total energy calculation | ||
| + | - Carrying out Practical work for Hellmann-Feynman force | ||
| + | - Carrying out Practical work for charge density and wave functions | ||
| + | - Carrying out Practical work for density of state | ||
| + | - Carrying out Practical work for electronic band dispersion | ||
| + | - Carrying out Practical work for visualisation of calculation results | ||
| + | ===== 準備学習 ===== | ||
| + | - Students need to summarise the contents of the solid state physics in undergraduate classes. | ||
| + | - Students need to read the part about Hartree-Fock theory in the textbook. | ||
| + | - Students need to read the part about Quantum chemistry method in the textbook. | ||
| + | - Students need to read the part about Density functional theory in the textbook. | ||
| + | - Students need to read the part about Pseudopotentials in the textbook. | ||
| + | - Students need to read the part about Implementations of density functional theory in the textbook. | ||
| + | - Students need to read the part about Further many-electron method in the textbook. | ||
| + | - Students need to read the part about Tight-binding model in the textbook. | ||
| + | - Students need to read documents about Atomic-scale simulation environment on the Web. | ||
| + | - Students need to prepare the code to calculate the total energy of a small molecule. | ||
| + | - Students need to finish the report about total energy calculation and to prepare the code to calculate Hellmann-Feynman forces for a small molecule. | ||
| + | - Students need to finish the report about Hellmann-Feynman force and to be familiar with VESTA code. | ||
| + | - Students need to finish the report about charge density and wave functions and to prepare the code to calculate a small molecule and a simple metal crystal with various K-point sampling. | ||
| + | - Students need to finish the report about density of state and to prepare the code to calculate a simple metal crystal with K-point sampling on some symmetric lines in the first Brillouin zone. | ||
| + | - Students need to finish the report about electronic band dispersion, to prepare the code to optimise the structure of a small molecule and to be familiar with Jmol code. | ||
| + | |||
| + | ===== 教科書・参考書 ===== | ||
| + | Theoretical Surface Science —- Microscopic Perspective —- A. Groß, Springer-Verlag, | ||
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| + | Copies of Manuscripts are provided. (No need to buy the textbook) | ||
| + | |||
| + | 授業の運営方針 | ||
| + | Participants have to give a presentation about assigned parts of the manuscripts. Practical works are carried out at the Laboratory in Bld.C5-3F. | ||
| + | アクティブラーニングを促すための手法 | ||
| + | 課題解決学習ＰＢＬ／演習 | ||
| + | アクティブラーニング | ||
| + | This class is managed with the seminar style. | ||
| + | 課題に対するフィードバック | ||
| + | Feedback for practical works is given as occasion demands in the class | ||
| + | 合理的配慮が必要な学生への対応 | ||
| + | We provide reasonable consideration based on guidelines for students with disabilities at Okayama University of Science. When you need some consideration, | ||
| + | 実務経験のある教員 | ||
| + | その他（注意・備考） | ||
| + | Experience of the unix-like operating system with the character-base user interface and knowledge about python programming language take advantages of this class. | ||
| + | 連絡先 | ||
| + | Bld.C5-3F, Kakitani Lab. Office hour, see your mylog-site. | ||
| + | E-mail: kimi@ee.ous.ac.jp | ||
| + | Web: http:// | ||
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電子物性特論.txt · 最終更新: 2022/08/25 12:06 by kimi