Welcome
Dear Students,
Welcome to the programming course in theoretical chemistry. This class builds on the bachelor lecture "Programming Course for Chemists" and assumes that you are already familiar with the basic principles of Python and the numerical algorithms explained there.
According to current planning, the lecture will take place on
- every Monday from 10:15 to 11:45
and
- every Thursday from 12:15 to 13:45.
Syllabus
A preliminary syllabus is shown below. This can and will be continuously updated throughout the semester according to the progress of the lecture.
| Week | Weekday | Date | Type | Topic |
|---|---|---|---|---|
| 1 | Mon. | April 17 | Lecture | Fundamentals I |
| 1 | Thur. | April 20 | Lecture | Fundamentals II |
| 2 | Mon. | April 24 | Lecture | SymPy: Basics |
| 2 | Thur. | April 27 | Lecture | SymPy: Applications |
| 4 | Mon. | May 8 | Lecture | Overlap Integral I |
| 4 | Thur. | May 11 | Exercise | Exercise 0 |
| 5 | Mon. | May 15 | Lecture | Overlap Integral II |
| 6 | Mon. | May 22 | Lecture | Molecule Class I |
| 6 | Thur. | May 25 | Lecture | Molecule Class II |
| 7 | Thur. | June 1 | Exercise | Exercise 1 |
| 8 | Mon. | June 5 | Lecture | Nuclear Attraction Integral I |
| 9 | Mon. | June 12 | Lecture | Optimization |
| 9 | Thur. | June 15 | Lecture | Nuclear Attraction Integral II |
| 10 | Mon. | June 19 | Lecture | Electron Repulsion Integral I |
| 10 | Thur. | June 22 | Exercise | Exercise 2 |
| 11 | Mon. | June 26 | Lecture | Electron Repulsion Integral II |
| 11 | Thur. | June 29 | Lecture ] Hartree-Fock I | |
| 12 | Mon. | July 3 | Lecture | Hartree-Fock II |
| 12 | Thur. | July 6 | Lecture | Configuration Interaction Singles |
| 13 | Mon. | July 10 | Exercise | Exercise 3 |
| 13 | Thur. | July 13 | Lecture | Second Quantization |
| 14 | Mon. | July 17 | Lecture | Full Configurational Interaction I |
| 14 | Thur. | July 20 | Lecture | Full Configurational Interaction II |