An adaptive interpolation scheme for molecular potential energy surfaces

Journal Article · Sun Aug 28 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4961148· OSTI ID:22678931

Kowalewski, Markus; Larsson, Elisabeth ^[1]; Heryudono, Alfa ^[2]

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1. Department of Information Technology, Uppsala University, Box 337, SE-751 05 Uppsala (Sweden)
2. Department of Mathematics, University of Massachusetts Dartmouth, Dartmouth, Massachusetts 02747 (United States)

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.

• OSTI ID: 22678931
• Journal Information: Journal of Chemical Physics, Vol. 145, Issue 8; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALGORITHMS
ELECTRIC POTENTIAL
ELECTRONIC STRUCTURE
INTERPOLATION
POTENTIAL ENERGY
SURFACES