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 the basics of programming for effectively using computers and write programs in Python language for numerical analysis, chemical calculations, etc.
Acquire knowledge and skills to write computer programs for numerical analysis using Python programming language. |
| •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 Report assignments will be given as homework. |
| •Textbook |
| Contact the instructor in charge. |
| •Additional Reading |
| 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 |
| •Grade Assessment |
| Report on programming |
| •Notes |
| Online (realime and on-demand) |
| •Contacting Faculty |
| yanait@chem.nagoya-u.ac.jp |