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

Abstract : 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.
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https://hal.inria.fr/hal-00763463
Contributor : Patrice Bordat <>
Submitted on : Monday, December 10, 2012 - 8:47:57 PM
Last modification on : Friday, June 15, 2018 - 1:51:47 PM
Long-term archiving on : Monday, March 11, 2013 - 12:51:21 PM

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  • HAL Id : hal-00763463, version 1

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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⟩

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