学部・大学院区分
Undergraduate / Graduate		農学部
時間割コード
Registration Code		0913072
科目区分
Course Category		専門科目
Specialized Courses
科目名　【日本語】
Course Title		［遠隔］計算化学
科目名　【英語】
Course Title		［remote］Computationl Chemistry
コースナンバリングコード
Course Numbering Code
担当教員　【日本語】
Instructor		柳井 毅 ○
担当教員　【英語】
Instructor		YANAI Takeshi ○
単位数
Credits		2
開講期・開講時間帯
Term / Day / Period		秋 木曜日 １時限
Fall Thu 1
対象学年
Year		３年
3
授業形態
Course style		講義
Lecture


授業の目的　【日本語】
Goals of the Course(JPN)
0
授業の目的　【英語】
Goals of the Course
The use of computers and computing technologies has become crucial for handling complicated tasks and enhancing one's capabilities in conducting chemical studies. In this course, participants will receive an introduction to programming and how to use it efficiently for chemical calculations and numerical analysis. By learning the Python programming language, attendees will gain the skills necessary to write computer programs for numerical analysis.
到達目標　【日本語】
Objectives of the Course(JPN)
0
到達目標【英語】
Objectives of the Course
Learn how to use the Python programming language to write computer programs for numerical analysis and gain relevant basic skills and knowledge.
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・関連する科目
Course Prerequisites and Related Courses
Basic knowledge of quantum chemistry including molecular orbital theory.
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.
教科書・テキスト
Textbook
Indicated in the class.
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
課外学習等（授業時間外学習の指示）
Study Load(Self-directed Learning Outside Course Hours)
Indicated in the class.
使用言語
Language Used in the Course
English
授業開講形態等
Lecture format, etc.
On-demand lecture.
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)
Online tutoring.