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

How to reach the college