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Interpolating moving least-squares methods for fitting potential energy surfaces: Improving efficiency via local approximants

Authors: Yin, Guo; Igor, Tokmakov; Donald L, Thompson; Albert F, Wagner; Michael, Minkoff;

Interpolating moving least-squares methods for fitting potential energy surfaces: Improving efficiency via local approximants

Abstract

The local interpolating moving least-squares (IMLS) method for constructing potential energy surfaces is investigated. The method retains the advantageous features of the IMLS approach in that the ab initio derivatives are not required and high degree polynomials can be used to provide accurate fits, while at the same time it is much more efficient than the standard IMLS approach because the least-squares solutions need to be calculated only once at the data points. Issues related to the implementation of the local IMLS method are investigated and the accuracy is assessed using HOOH as a test case. It is shown that the local IMLS method is at the same level of accuracy as the standard IMLS method. In addition, the scaling of the method is found to be a power law as a function of number of data points N, N−q. The results suggest that when fitting only to the energy values for a d-dimensional system by using a Qth degree polynomial the power law exponent q∼Q∕d when the energy range fitted is large (e.g., E<100kcal∕mol for HOOH), and q>Q∕d when the energy range fitted is smaller (E<30kcal∕mol) and the density of data points is higher. This study demonstrates that the local IMLS method provides an efficient and accurate means for constructing potential energy surfaces.

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Powered by OpenAIRE graph
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
32
Top 10%
Top 10%
Top 10%
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