A fast algorithm for evaluating multidimensional potential energy surfaces

Hollebeek, Timothy; Tak-San Ho; Rabitz, Herschel
May 1997
Journal of Chemical Physics;5/1/1997, Vol. 106 Issue 17, p7223
Academic Journal
Discusses the success of a general interpolation method based on reproducing kernel Hilbert space (RKHS) theory in constructing a number of potential energy surfaces. Algorithm that precomputes and stores the sums necessary to generate the surface; Ability of the method to reproduce a prior global analytic fit to the potential surface.


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