授業の目的 【日本語】 Goals of the Course(JPN) | | |
|
授業の目的 【英語】 Goals of the Course | | As technology advances, computers and computing technologies are becoming more essential in facilitating complex work and expanding one's abilities for carrying out chemical studies. In this class, attendees will learn the fundamentals of programming to effectively use computers. They will also learn how to write programs in Python language for numerical analysis, chemical calculations, and other related tasks. |
|
|
到達目標 【日本語】 Objectives of the Course(JPN)) | | |
|
到達目標 【英語】 Objectives of the Course | | Learn how to write computer programs for numerical analysis using the Python programming language and acquire the necessary knowledge and skills. |
|
|
授業の内容や構成 Course Content / Plan | | 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
* Report assignments will be given as homework.
* Lectures are given online (on-demand).
* To take the final exam, the attendee must bring his/her PCs to the lecture room.
* Dishonest actions in report assignments are strictly prohibited, including plagiarism (copying from source files and work prepared by other students).
Sharing source code with other students is also considered dishonest.
We take this matter seriously. There are severe penalties for cheating or plagiarism once confirmed. |
|
|
履修条件 Course Prerequisites | | Knowledge of quantum chemistry including molecular orbital theory. |
|
|
関連する科目 Related Courses | | |
|
「履修取り下げ届」提出の要・不要 Necessity / Unnecessity to submit "Course Withdrawal Request Form" | | |
|
履修取り下げの条件等 Conditions for Course Withdrawal | | |
|
成績評価の方法と基準 Course Evaluation Method and Criteria | | Evaluation Breakdown:
- Report (submitted online): 30%
- Final Exam (in person): 70% <- To take the final exam, the attendee must bring his/her PCs to the lecture room. |
|
|
不可(F)と欠席(W)の基準 Criteria for "Fail (F)" & "Absent (W)" grades | | |
|
参考書 Reference Book | | Python tutorial: https://docs.python.org/3/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 |
|
|
教科書・テキスト Textbook | | |
|
課外学習等(授業時間外学習の指示) Study Load(Self-directed Learning Outside Course Hours) | | |
|
注意事項 Notice for Students | | * To take the final exam, the attendee must bring his/her PCs to the lecture room.
* Dishonest actions in report assignments are strictly prohibited, including plagiarism (copying from source files and work prepared by other students).
Sharing source code with other students is also considered dishonest.
We take this matter seriously. There are severe penalties for cheating or plagiarism once confirmed. |
|
|
他学科聴講の可否 Propriety of Other department student's attendance | | |
|
他学科聴講の条件 Conditions for Other department student's attendance | | |
|
レベル Level | | |
|
キーワード Keyword | | |
|
履修の際のアドバイス Advice | | |
|
授業開講形態等 Lecture format, etc. | | |
|
遠隔授業(オンデマンド型)で行う場合の追加措置 Additional measures for remote class (on-demand class) | | |
|