English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We present an efficient algorithm for calculating the minimum energy path(MEP) and energy barriers between local minima on a multidimensional potentialenergy surface (PES). Such paths play a central role in the understanding oftransition pathways between metastable states. Our method relies on theoriginal formulation of the string method [Phys. Rev. B ${\bf 66}$, 052301(2002)], i.e. to evolve a smooth curve along a direction normal to the curve.The algorithm works by performing minimization steps on hyperplanes normal tothe curve. Therefore the problem of finding MEP on the PES is remodeled as aset of constrained minimization problems. This provides the flexibility ofusing minimization algorithms faster than the steepest descent method used inthe simplified string method [J. Chem. Phys., ${\bf 126}$(16),164103 (2007)].At the same time, it provides a more direct analog of the finite temperaturestring method. The applicability of the algorithm is demonstrated using variousexamples.

Modified string method for finding minimum energy path