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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.
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https://hal.inria.fr/hal-00763462
Contributor : Patrice Bordat <>
Submitted on : Monday, December 10, 2012 - 8:43:55 PM
Last modification on : Thursday, March 5, 2020 - 7:13:10 PM
Long-term archiving on: : Monday, March 11, 2013 - 12:51:14 PM

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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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