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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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Dates and versions

hal-00763462 , version 1 (10-12-2012)

Identifiers

  • HAL Id : hal-00763462 , version 1

Cite

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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