DFT Journal Club
Future Meetings
06/12/2007
Speaker : Basar Caglar (Kimya Muhendisligi)
Topic : TBA
13/12/2007
Speaker : Ceren Sibel Sayin (Fizik Bolumu)
Topic : TBA
Past Meetings
25/10/2007
Speaker : Prof. Dr. Sakir Erkoc (Fizik Bolumu)
Presentation : Functionals for DFT
01/11/2007
Speaker : Hande Ustunel (Fizik Bolumu)
Presentation : Time-dependent density functional theory
08/11/2007
Speaker : Engin Torun (Fizik Bolumu)
Presentation : Adiabatic connection
18/10/2007
Speaker : Baris Malcioglu (Fizik Bolumu)
Papers :
- Efficient calculation of van der waals disperson coefficents with time
dependent density functional theory in real time: Application to
polycyclic aromatic hydrocarbons
M. A. L. Marques, A. Castro, G. Malloci, G. Mulas, S. Botti
Journal of Chemical Physics 127 014107
- V. Yannopapas, N. V. Vitanov PRL 99, 120406 (2007)
- M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, B. I. Lundqvist PRL
92 246401 (2004)
- T Sato T Tsuneda K Hirao J. Chem. Phys. 126 234114 (2007)
Presentation : Non-local interactions
for DFT
Suggested Topics
- A comparison of Hartree-Fock theory and density functional theory
- The Hohenberg-Kohn and Kohn-Sham theorems
- P. Hohenberg and W. Kohn Phys Rev 136 B864
- W. Kohn and L. J. Sham Phys Rev 140 A1133
- A survey of exchange-correlation functionals
- W. Kohn and L. J. Sham Phys Rev 140 A1133
- Self-interaction correction
- J. P. Perdew and A. Zunger Phys Rev B 23 5048 (1981)
- Time-dependent density functional theory and excited states
- Density functional perturbation theory
- GW approximation
- Ensemble density functional theory
- Berry's phase in density functional theory
- Dispersion forces in DFT
- The pseudopotential method
- Ultrasoft pseudopotentials
- The PAW method
- Brillioun zone integration methods
- Koopmans and Slater-Janak theorems
- Relativistic DFT
- Order-N methods
- Coulomb sums
- Strongly correlated electrons : LDA + U
- Response functions and perturbation methods
- f-electrons and DFT
- Berry phase and polarization
- Wannier functions
- Car-Parrinello Molecular Dynamics
- Methods for solving the Kohn-Sham system
- Relaxation algorithms
- Diagonalization methods
- Mixing algorithms
- The DFT++ formalism
- Nonlinear core corrections
- Pseudopotential generation
- Ultrasoft pseudopotentials