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

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.

Keywords

molecular dynamics simulation DFT TDDFT solvatochromism indigo hybrid materials

Domains

Theoretical and/or physical chemistry

Patrice Bordat : Connect in order to contact the contributor

https://inria.hal.science/hal-00763463

Submitted on : Monday, December 10, 2012-8:47:57 PM

Last modification on : Wednesday, March 20, 2024-5:52:16 PM

Long-term archiving on: Monday, March 11, 2013-12:51:21 PM

Dates and versions

hal-00763463 , version 1 (10-12-2012)

Identifiers

HAL Id : hal-00763463 , version 1

Cite

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⟩

Export

BibTeX XML-TEI Dublin Core DC Terms EndNote DataCite

Collections

CNRS INRIA UNIV-PAU IPREM INRIA2

274 View

23 Download