Development of Density Funtional Theory models for an accurate description of electronic properties of materials possessing potential high non-linear optical properties

Project: Research

Project Details

Description

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.
AcronymCOST-D26/0013
StatusFinished
Effective start/end date1/07/0230/09/06

Keywords

  • density functional theory (DFT)
  • conjugated molecules
  • hyperpolarizability
  • exchange-correlation functional
  • polarizability
  • non linear optics (NLO)