Nagoya University, School of Engineering Lecture information system (SYLLABUS)

Computational Chemistry(2.0 credits)

Code:10188
Course Type:Specialized Courses
Class Format:Lecture
Course Name : Chemistry Fundamental and Applied Physics
Starts 1 : 3 Autumn Semester 3 Autumn Semester
Elective/Compulsory : Elective Compulsory
Lecturer : YANAI Takeshi Professor 

•Course Purpose
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.

•Prerequisite Subjects
Quantum Chemistry I

•Course Topics
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

It is desirable to read a textbook or reference materials before a class

•Textbook
There is no designated textbook, but lecture materials will be handed out.

•Additional Reading
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

•Grade Assessment
Attendance and report on programming
"Absent (W)": if 10% of 90min class is absent in class room.
"Fail (F)": if final report is not handed in.

•Notes

•Contacting Faculty
yanait@chem.nagoya-u.ac.jp

[Return]

SyllabusSystem Ver 1.27a