An efficient algorithm for the determination of force constants and displacements in numerical definitions of a large, general order Taylor series expansion

DOI10.1007/S10910-017-0783-3zbMath1385.81054OpenAlexW2739862161MaRDI QIDQ1703402

Russell Thackston, Ryan C. Fortenberry

Publication date: 2 March 2018

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

Full work available at URL: https://doi.org/10.1007/s10910-017-0783-3

zbMATH Keywords

numerical differentiationTaylor seriesCartesian productpotential energy surfacespolycyclic aromatic hydrocarbons

Mathematics Subject Classification ID

Convergence and divergence of series and sequences (40A05) Numerical methods for initial value problems involving ordinary differential equations (65L05) Molecular physics (81V55)

Cites Work

• An algorithm for the finite difference approximation of derivatives with arbitrary degree and order of accuracy
• A Fourth-Order Accurate Embedded Boundary Method for the Wave Equation

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