The proposal aims to develop density functional theory (DFT) towards a better description of excited states and optical properties of materials, in particular non linear optics. The main topics concern:
- development of new DFT functionals for a better adaptation to the description of optical properties.
- integration of know-how from post-Hartree-Fock computations of (hyper)polarizability into DFT calculations.
|Effective start/end date||1/07/02 → 30/09/06|
- density functional theory (DFT)
- conjugated molecules
- exchange-correlation functional
- non linear optics (NLO)