A preconditioning scheme for Minimum Energy Path finding methods

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 timestep 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 modelled with both interatomic potentials and density functional theory.

arXiv comment8 pages, 4 figures; clarifications and 1 figure added, replaced normalisation norm in code, improved EAM potential to generate results

References in corpus (3)

• String Method for the Study of Rare Events
• The Gentlest Ascent Dynamics
• A universal preconditioner for simulating condensed phase materials

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