| 授業の目的 【日本語】 | | | Computers and computing technologies are becoming increasingly important as a tool to facilitate complex work and expand ones' abilities for carrying out chemical studies. In this class, attendees will learn basics of programming for effectively using computer and write programs in Python language for numerical analysis, chemical calculations, etc. |
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| 授業の目的 【英語】 | | |
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| 到達目標 【日本語】 | | | Acquire knowledge and skills to write computer programs for numerical analysis using Python programming language. |
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| 到達目標 【英語】 | | |
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| 授業の内容や構成 | | 1. Python programming Tutorial
2. Numpy Tutorial
3. Graph and plotting: Matplotlib
4. Quantum chemistry calculations
5. Potential energy curves
6. Geometry optimization
7. Plotting of molecular orbitals
8. Problem sets |
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| 履修条件 | | Basic knowledge of quantum chemistry including molecular orbital theory.
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| 関連する科目 | | |
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| 成績評価の方法と基準 | | | Attendance and report on programming |
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| 教科書・テキスト | | |
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| 参考書 | | Python tutorial: https://docs.python.org/2/tutorial/
Numpy quick tutorial: https://docs.scipy.org/doc/numpy/user/quickstart.html
Matplotlib quick tutorial: https://matplotlib.org/tutorials/introductory/pyplot.html
Hartree-Fock theory:
http://vergil.chemistry.gatech.edu/courses/chem6485/pdf/Hartree-Fock-Intro.pdf
Scikit-learn tutorials: http://scikit-learn.org/stable/tutorial/index.html |
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| 課外学習等（授業時間外学習の指示） | | |
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| 注意事項 | | |
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| 他学科聴講の可否 | | |
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| 他学科聴講の条件 | | |
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| レベル | | |
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| キーワード | | |
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| 履修の際のアドバイス | | |
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| 授業開講形態等 | | |
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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 | | |
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