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

Abstract : We present the recent implementations in the classical molecular dynamics package DL_POLY related to the calculation of the solvatochromism and beyond the classical approximation, 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 and chloroform.
Type de document :
Communication dans un congrès
CCP5 annual meeting 2012, Sep 2012, Huddersfield, United Kingdom
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https://hal.inria.fr/hal-00763462
Contributeur : Patrice Bordat <>
Soumis le : lundi 10 décembre 2012 - 20:43:55
Dernière modification le : vendredi 15 juin 2018 - 13:51:47
Document(s) archivé(s) le : lundi 11 mars 2013 - 12:51:14

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  • HAL Id : hal-00763462, 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. CCP5 annual meeting 2012, Sep 2012, Huddersfield, United Kingdom. 〈hal-00763462〉

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