Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

  title={Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points},
  author={Graeme A Henkelman and Hannes J{\'o}nsson},
  journal={Journal of Chemical Physics},
An improved way of estimating the local tangent in the nudged elastic band method for finding minimum energy paths is presented. In systems where the force along the minimum energy path is large compared to the restoring force perpendicular to the path and when many images of the system are included in the elastic band, kinks can develop and prevent the band from converging to the minimum energy path. We show how the kinks arise and present an improved way of estimating the local tangent which… 

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