電子物性特論
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電子物性特論 [2022/08/25 11:58] – kimi | 電子物性特論 [2022/08/25 12:04] – [電子物性特論] kimi | ||
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====== 電子物性特論 ====== | ====== 電子物性特論 ====== | ||
Advanced Solid State Electronics | Advanced Solid State Electronics | ||
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+ | ; キーワード | ||
+ | : Hartree-Fock theory, | ||
+ | : Density functional theory, | ||
+ | : Pseudo-potential, | ||
+ | : Atomic-scale simulation environment | ||
+ | |||
===== 講義目的 ===== | ===== 講義目的 ===== | ||
It is the objective of the theory for nano-electronic devices to understand the fundamental principles that determine the atomic arrangement and the electronic structure of the nano-devices and the processes occurring in the nano-devices. The recent microscopic theoretical treatment allows to describe various properties of the nano-devices from first principles. In this class, students study the concept of the first principles calculations, | It is the objective of the theory for nano-electronic devices to understand the fundamental principles that determine the atomic arrangement and the electronic structure of the nano-devices and the processes occurring in the nano-devices. The recent microscopic theoretical treatment allows to describe various properties of the nano-devices from first principles. In this class, students study the concept of the first principles calculations, | ||
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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) | ||
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+ | 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