next up previous
Next: About this document ...

James D. Nance
Following Molecular Reaction Paths with Sparse Interpolatory Surrogate Models

NCSU Department of Mathematics
Campus Box 8205
Raleigh
NC 27695
jdnance2@ncsu.edu
C.T. Kelley

Molecules in nature conform to a geometry that minimizes their potential energy, and some molecules have multiple potential energy minima. One can study how a molecule transitions from one stable geometry to another by studying dynamics on its potential energy surface. The potential energy of an N-atom molecule is computed via an expensive optimization of 3N-6 coordinates, thus modeling reaction pathways can be cumbersome for even moderately-sized molecules. In this talk we describe a cheaper surrogate model for the potential energy surfaces constructed using Smolyak's sparse grid interpolation algorithm. Evaluation of the interpolant is much less expensive than the evaluation of the actual energy function, so our technique offers a more computationally efficient way to study dynamics than traditional reaction path following methods. Results of our method are shown for various test molecules.





Copper Mountain 2014-02-23