Interpolating moving least-squares methods for fitting potential-energy surfaces: further improvement of efficiency via cutoff strategies.
In standard applications of interpolating moving least squares (IMLS) for fitting a potential-energy surface (PES), all available ab initio points are used. Because remote ab initio points negligibly influence IMLS accuracy and increase IMLS time-to-solution, we present two methods to locally restrict the number of points included in a particular fit. The fixed radius cutoff (FRC) method includes ab initio points within a hypersphere of fixed radius. The density adaptive cutoff (DAC) method includes points within a hypersphere of variable radius depending on the point density. We test these methods by fitting a six-dimensional analytical PES for hydrogen peroxide. Both methods reduce the IMLS time-to-solution by about an order of magnitude relative to that when no cutoff method is used. The DAC method is more robust and efficient than the FRC method.
Kawano
Akio
A
Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211, USA.
Tokmakov
Igor V
IV
Thompson
Donald L
DL
Wagner
Albert F
AF
Minkoff
Michael
M