Constructing atom-molecule potential surfaces from ab initio data: A method combining quadrature and interpolation

DOI10.1016/S0010-4655(99)00523-8MaRDI QIDQ1581135zbMATH OpenOpenAlexFDO

Authors Robert J. Hinde

Publication date 19 June 2001

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/s0010-4655(99)00523-8

zbMATH Keywords

atom-molecule potential surfacesinterpolationnumerical experimentspotential energy surfacequadrature

Mathematics Subject Classification ID

Numerical interpolation (65D05) Numerical quadrature and cubature formulas (65D32) Atomic physics (81V45) Molecular physics (81V55)

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Cited in

(6)

• Global fit of ab initio potential energy surfaces. I: Triatomic systems
• Building symmetric polynomials to fit a potential energy surface: application to an \({\mathrm A_2\mathrm B_2}\) molecule
• Geometric filtering of pairwise atomic interactions applied to the design of efficient statistical potentials
• Roadmap to spline-fitting potentials in high dimensions
• Computational aspects of Cui-Freeden statistics for equidistribution on the sphere
• Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

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