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

DOI10.1007/S10910-011-9818-3zbMath1304.81155OpenAlexW2006722621MaRDI QIDQ645137

Paul W. Ayers, Yuli Liu

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

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

Uses Software

• GAUSSIAN

Cites Work

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

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