Ab initio molecular dynamics simulations of ketocyanine dyes in organic solvents

Authors:
Andrzej Eilmes
Affiliations:
Faculty of Chemistry, Jagiellonian University, Kraków, Poland
Venue:
Building a National Distributed e-Infrastructure - PL-Grid
Year:
2012

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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.