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

Published: 15 October 2020| Version 1 | DOI: 10.17632/7dt5nzxgbs.1
Akshay Krishna A.K.,
Eddie Wadbro,
Christof Köhler,
Pavlin Mitev,
Peter Broqvist,
Jolla Kullgren


We have developed an automated and efficient scheme for the fitting of data using Curvature Constrained Splines (CCS), to construct accurate two-body potentials. The approach enabled the construction of an oscillation-free, yet flexible, potential. We show that the optimization problem is convex and that it can be reduced to a standard Quadratic Programming (QP) problem. The improvements are demonstrated by the development of a two-body potential for Ne from ab initio data. We also outline possible extensions to the method.



Computational Physics, Quadratic Programming, Force Field, Spline