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Parallel Computation of Surrogate Models for Potential Energy Surfaces

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3 Author(s)
David Mokrauer ; Math. Dept., North Carolina State Univ., Raleigh, NC, USA ; C. T. Kelley ; Alexei Bykhovski

In this paper we describe a parallel algorithm for generating interpolatory approximations to molecular potential energy surfaces. We show how that algorithm can be applied to efficiently model a transition from a stable ground state, to an excited state, and finally to a different stable ground state.

Published in:

Distributed Computing and Applications to Business Engineering and Science (DCABES), 2010 Ninth International Symposium on

Date of Conference:

10-12 Aug. 2010