学部・大学院区分
Undergraduate / Graduate		理学部
時間割コード
Registration Code		0681040
科目区分
Course Category		専門科目
Specialized Courses
科目名　【日本語】
Course Title		計算化学
科目名　【英語】
Course Title		Computational 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
授業形態
Course style		講義
Lecture
学科・専攻
Department / Program
G30 Chemistry
必修・選択
Compulsory / Selected
See "Course List and Graduation Requirements" for your program for your enrollment year.


授業の目的　【日本語】
Goals of the Course(JPN)
授業の目的　【英語】
Goals of the Course
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 the basics of programming for effectively using computers and write programs in Python language for numerical analysis, chemical calculations, etc.
到達目標　【日本語】
Objectives of the Course(JPN))
到達目標　【英語】
Objectives of the Course
Acquire knowledge and skills to write computer programs for numerical analysis using Python programming language.
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.
履修条件
Course Prerequisites
Basic knowledge of quantum chemistry including molecular orbital theory.
関連する科目
Related Courses
Quantum Chemistry I
成績評価の方法と基準
Course Evaluation Method and Criteria
Report on programming
不可(F)と欠席(W)の基準
Criteria for "Fail (F)" & "Absent (W)" grades
Contact the instructor in charge.
参考書
Reference Book
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
教科書・テキスト
Textbook
Contact the instructor in charge.
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.
注意事項
Notice for Students
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.
Online (realime and on-demand)
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)