Interpolating moving least-squares methods for fitting potential-energy surfaces: further improvement of efficiency via cutoff strategies |
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Authors: | Kawano Akio Tokmakov Igor V Thompson Donald L Wagner Albert F Minkoff Michael |
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Institution: | Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211, USA. |
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Abstract: | 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. |
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