Nudged elastic band calculations accelerated with Gaussian process regression

14 Jun 2017Olli-Pekka KoistinenFreyja B. DagbjartsdóttirVilhjálmur ÁsgeirssonAki VehtariHannes Jónsson

Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequently calculated using the nudged elastic band method, where an initial path is iteratively shifted to the nearest minimum energy path... (read more)

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