Volume 9, Number 2, p.p. 65–68
Interpolating moving least squares methods for fitting potential energy surfaces: extrapolation
Gia G. Maisuradze
Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853-1301, USA
Aspects of interpolating moving least-squares (IMLS) methods that can be applied for extrapolation of potential energy surfaces (PES) are presented. Although the extrapolation of PES is considerably more hazardous than interpolation of PES, we show that the strategy of contending IMLS fits can be applied to the extrapolation of PES. Limitations of the strategy presented are discussed. For simplicity, illustrations are restricted to a one-dimensional Morse potential.
Keywords:
contending IMLS fits, extrapolation of potential energy surfaces, Morse potential