Ab Initio Molecular Dynamics Simulations of Ketocyanine Dyes in Organic Solvents

  • Andrzej Eilmes

Abstract

Ab initio Molecular Dynamics simulations of a ketocyanine dye in explicit solvents have been performed on a GP GPU Nvidia accelerators. The effects of single, double or dynamic precision used in calculations has been discussed. Accumulated Molecular Dynamics trajectories have been analyzed with the focus on orbital energies relevant for absorption spectra.

Keywords

Ab initio Molecular Dynamics GP GPU computations ketocyanine dyes explicit solvent modeling 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • Andrzej Eilmes
    • 1
  1. 1.Faculty of ChemistryJagiellonian UniversityKrakówPoland

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