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Curvature Constrained Splines for DFTB Repulsive Potential Parametrization

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CCS: A software framework to generate two-body potentials using Curvature Constrained Splines

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Summary: An automated and efficient scheme for fitting data using Curvature Constrained Splines (CCS) to construct accurate two-body potentials was developed. The optimization problem is convex and can be reduced to a standard Quadratic Programming (QP) problem. The method was demonstrated by developing a two-body potential for Ne from ab initio data, showing improvements in accuracy and flexibility.

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