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• W3100323378 abstract "The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm based on polyharmonic splines combined with a partition of unity approach. The adaptive node refinement allows to greatly reduce the number of sample points by employing a local error estimate. The algorithm and its scaling behavior is evaluated for a model function in 2, 3 and 4 dimensions. The developed algorithm allows for a more rapid and reliable interpolation of a potential energy surface within a given accuracy compared to the non-adaptive version." @default.
• W3100323378 created "2020-11-23" @default.
• W3100323378 creator A5007220933 @default.
• W3100323378 creator A5036702793 @default.
• W3100323378 creator A5072928406 @default.
• W3100323378 date "2016-08-23" @default.
• W3100323378 modified "2023-09-25" @default.
• W3100323378 title "An adaptive interpolation scheme for molecular potential energy surfaces" @default.
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• W3100323378 doi "https://doi.org/10.1063/1.4961148" @default.
• W3100323378 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27586901" @default.
• W3100323378 hasPublicationYear "2016" @default.
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