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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Communication dans un congrès
QUITEL 2012, Dec 2012, Natal, Brazil
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https://hal.inria.fr/hal-00763463
Contributeur : Patrice Bordat <>
Soumis le : lundi 10 décembre 2012 - 20:47:57
Dernière modification le : vendredi 15 juin 2018 - 13:51:47
Document(s) archivé(s) le : lundi 11 mars 2013 - 12:51:21

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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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