A generalized solid-state nudged elastic band method.

@article{Sheppard2012AGS,
  title={A generalized solid-state nudged elastic band method.},
  author={Daniel P. Sheppard and Penghao Xiao and William D. Chemelewski and Duane D Johnson and Graeme A Henkelman},
  journal={The Journal of chemical physics},
  year={2012},
  volume={136 7},
  pages={
          074103
        }
}
A generalized solid-state nudged elastic band (G-SSNEB) method is presented for determining reaction pathways of solid-solid transformations involving both atomic and unit-cell degrees of freedom. We combine atomic and cell degrees of freedom into a unified description of the crystal structure so that calculated reaction paths are insensitive to the choice of periodic cell. For the rock-salt to wurtzite transition in CdSe, we demonstrate that the method is robust for mechanisms dominated either… CONTINUE READING
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