A preconditioning scheme for minimum energy path finding methods

A preconditioning scheme for minimum energy path finding methods. Makri, S., Ortner, C., & Kermode, J. R. The Journal of Chemical Physics, American Institute of Physics, 2019.

Paper abstract bibtex

Popular methods for identifying transition paths between energy minima, such as the nudged elastic band and string methods, typically do not incorporate potential energy curvature information, leading to slow relaxation to the minimum energy path for typical potential energy surfaces encountered in molecular simulation. We propose a preconditioning scheme which, combined with a new adaptive time step selection algorithm, substantially reduces the computational cost of transition path finding algorithms. We demonstrate the improved performance of our approach in a range of examples including vacancy and dislocation migration modeled with both interatomic potentials and density functional theory.

@article{wrap114695,
          volume = {150},
          number = {9},
           title = {A preconditioning scheme for minimum energy path finding methods},
          author = {Stela Makri and Christoph Ortner and James R. Kermode},
       publisher = {American Institute of Physics},
            year = {2019},
         journal = {The Journal of Chemical Physics},
             url = {https://wrap.warwick.ac.uk/114695/},
        abstract = {Popular methods for identifying transition paths between energy minima, such as the nudged elastic band and string methods, typically do not incorporate potential energy curvature information, leading to slow relaxation to the minimum energy path for typical potential energy surfaces encountered in molecular simulation. We propose a preconditioning scheme which, combined with a new adaptive time step selection algorithm, substantially reduces the computational cost of transition path finding algorithms. We demonstrate the improved performance of our approach in a range of examples including vacancy and dislocation migration modeled with both interatomic potentials and density functional theory.}
}

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