Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method

DOI10.1007/S10910-011-9818-3MaRDI QIDQ645137zbMATH OpenOpenAlexFDO

Authors Yuli Liu, Paul W. Ayers

Publication date 8 November 2011

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/s10910-011-9818-3

zbMATH Keywords

fast-marching methodintrinsic reaction coordinateminimum energy pathreduced potential energy surface

Mathematics Subject Classification ID

Packaged methods for numerical algorithms (65Y15) Atomic physics (81V45)

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Cites work

• A fast marching level set method for monotonically advancing fronts.
• A fast sweeping method for Eikonal equations
• Fast Marching Methods
• Fast marching method for calculating reactive trajectories for chemical reactions
• Ordered Upwind Methods for Static Hamilton--Jacobi Equations: Theory and Algorithms

Cited in

(7)

• Potential energy surface exploration with equilibrial paths. I: Theory
• Potential energy surface exploration with equilibrial paths. II: Application
• Minimum energy path calculations with Gaussian process regression
• Fast marching method for calculating reactive trajectories for chemical reactions
• Newton trajectories for finding stationary points on molecular potential energy surfaces
• Newton trajectories in the curvilinear metric of internal coordinates
• Comment on the reply to the paper ``On the Elber-Karplus reaction path-following method and related procedures

Describes a project that uses

Uses Software

• GAUSSIAN

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