| Autor: |
Kawano, Akio, Tokmakov, Igor V., Thompson, Donald L., Wagner, Albert F., Minkoff, Michael |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 2/7/2006, Vol. 124 Issue 5, p054105, 13p, 1 Chart, 8 Graphs |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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