Characterization and development of new techniques based on density functional theory for the determination of non-linear optical properties

Project: Research

Project Details

Description

We characterize the efficieny of exchange-correlation functionals in the framework of non-linear optics calculations. We are focussing on the chain length dependence. New exchange-correlation functionals are developed in order to correct the commonly used functionals that suffer from short-sightidness.
StatusFinished
Effective start/end date1/09/9831/12/05

Keywords

  • corrélation électronique
  • fonctionnelles d'echange-coorelation
  • correlation electronique
  • optique non-lineaire
  • optique non-linéaire
  • hyperpolarisabilités
  • theorie de la fonctionnelle de la densite
  • hyperpolarisabilites
  • théorie de la fonctionnelle de la densité
  • fonctionnelles d'échange-coorélation