Coarse-grained time-dependent density functional simulation of charge transfer in complex systems: application to hole transfer in DNA.

@article{Kuba2010CoarsegrainedTD,
  title={Coarse-grained time-dependent density functional simulation of charge transfer in complex systems: application to hole transfer in DNA.},
  author={Tom{\'a}{\vs} Kubař and Marcus Elstner},
  journal={The journal of physical chemistry. B},
  year={2010},
  volume={114 34},
  pages={11221-40}
}
We present a coarse-grained tight-binding method based on density functional theory (DFT) for the simulation of charge transfer in complex materials. The charge-transfer parameters are computed using a fragment-orbital approach combined with the approximative DFT method self-consistent charge density functional tight binding (SCC-DFTB), which allows to follow the dynamics of excess charge along nanosecond MD trajectories, still accounting for the important impact of structural fluctuations and… CONTINUE READING
Recent Discussions
This paper has been referenced on Twitter 3 times over the past 90 days. VIEW TWEETS