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An adaptive interpolation scheme for molecular potential energy surfaces.
- Source :
- Journal of Chemical Physics; 2016, Vol. 145 Issue 8, p1-10, 10p, 1 Diagram, 2 Charts, 9 Graphs
- Publication Year :
- 2016
-
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 are 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 145
- Issue :
- 8
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 117931294
- Full Text :
- https://doi.org/10.1063/1.4961148