title: An adaptive interpolation scheme for molecular potential energy surfaces.
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.
authors: Department of Information Technology, Uppsala University, Box 337, SE-751 05 Uppsala, Sweden.
authors: Markus
authors: M
authors: Kowalewski
authors: Department of Information Technology, Uppsala University, Box 337, SE-751 05 Uppsala, Sweden.
authors: Elisabeth
authors: E
authors: Larsson
authors: Department of Mathematics, University of Massachusetts Dartmouth, Dartmouth, Massachusetts 02747, USA.
authors: Alfa
authors: A
authors: Heryudono