parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid materials

Patrice Bordat (1) , Olivier Coulaud (2) , Ross Brown (1) , Isabelle Baraille (1)

1 IPREM - Institut pluridisciplinaire de recherche sur l'environnement et les matériaux
2 HiePACS - High-End Parallel Algorithms for Challenging Numerical Simulations

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.

Mots clés: molecular dynamics simulation; DFT; TDDFT; solvatochromism; indigo; hybrid materials

Domaines: Chimie théorique et/ou physique

Patrice Bordat, Olivier Coulaud, Ross Brown, Isabelle Baraille. parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid materials. QUITEL 2012, Dec 2012, Natal, Brazil. ⟨hal-00763463⟩