Roadmap to spline-fitting potentials in high dimensions

DOI10.1007/S10910-013-0173-4MaRDI QIDQ364631zbMATH OpenOpenAlexWikidataFDO

Authors M. Patrício, J. L. Santos, F. Patrício, A. J. C. Varandas

Publication date 9 September 2013

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

Full work available at URL http://hdl.handle.net/10316/44348

zbMATH Keywords

splinespotential energy surfacesshape-preserving splines

Mathematics Subject Classification ID

Numerical computation using splines (65D07) Numerical methods for initial value problems involving ordinary differential equations (65L05)

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Cited in

(2)

• Constructing atom-molecule potential surfaces from ab initio data: A method combining quadrature and interpolation
• A general code for fitting global potential energy surfaces via CHIPR method: triatomic molecules

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