Density Functional Theory for Chemists: Introduction and Selected Topics
Bolyai Intensive Course
26 November-9 December, 2008
Lecture Series by János Ángyán
Overview of the subjects to be covered in the lecture series
- 1. Overview of Wave Function Theory (WFT)
- 2. Electron density and pair density; xc-hole
- 3. Exact independent particle theory without DFT
- 4. Properties of the homogeneous electron gas
- 5. Functionals and functional derivatives
- 6. Thomas-Fermi-Dirac method
- 7. Hohenberg-Kohn theorems
- 8. Kohn-Sham method
- 9. Local density approximation
- 10. Exchange-correlation functionals
- 11. Spin density functionals
- 12. Practical aspects of the Kohn-Sham method
- 13. Performance of various functionals
- 14. Second order properties
- 15. Time-dependent Kohn-Sham and excited states
- 16. Bond dissociation
- 17. Intermolecular forces
- 18. Optimized effective potential method
- 19. Correlation functional from the ACDFT approach
- 20. Hybrid DFT/WFT methods
Timetable
| Day | Date | Time |
| Wednesday | 26 november | 14:00 - 18:00 |
| Thursday | 27 november | 14:00 - 17:30 |
| Friday | 28 november | 10:00 - 12:00 |
| Saturday | 29 december | 09:00 - 12:00 |
| Monday | 1 december | 14:00 - 18:00 |
| Wednesday | 3 december | 14:00 - 18:00 |
| Thursday | 4 december | 16:00 - 17:30 |
| Friday | 5 december | 10:00 - 12:00 |
| Saturday | 6 december | 09:00 - 12:00 |
Location
Bolyai College (H-1117 Budapest, Nándorfejérvári út 13.) Room 007