parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid materials
Résumé
We present the features of a parallel TDDFT/DFT/MD code for the simulation of hybrid materials. As a preliminary study, we present the spectral trajectory as well as the band of the first electronic transition of indigo in methanol. We also present the spectral trajectory of indigo in silicalite, a model system for hybrid materials.