Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates.

@article{Krautgasser2016GlobalSS,
  title={Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates.},
  author={Konstantin Krautgasser and Chiara Panosetti and Dennis Palagin and Karsten Reuter and Reinhard Johann Maurer},
  journal={The Journal of chemical physics},
  year={2016},
  volume={145 8},
  pages={084117}
}
Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial moves. This approach has recently been shown to be efficient in structure determination of clusters [C. Panosetti et al… CONTINUE READING