Bi-fidelity fitting and optimization

The Journal of Chemical Physics
Ryan L MillerStephen K Gray

Abstract

A common feature in computations of chemical and physical properties is the investigation of phenomena at different levels of computational accuracy. Less accurate computations are used to provide a relatively quick understanding of the behavior of a system and allow a researcher to focus on regions of initial conditions and parameter space where interesting phenomena are likely to occur. These inexpensive calculations are often discarded when more accurate calculations are performed. This paper demonstrates how computations at different levels of accuracy can be simultaneously incorporated to study chemical and physical phenomena with less overall computational effort than the most expensive level of computation. A smaller set of computationally expensive calculations is needed because the set of expensive calculations is correlated with the larger set of less expensive calculations. We present two applications. First, we demonstrate how potential energy surfaces can be fit by simultaneously using results from two different levels of accuracy in electronic structure calculations. In the second application, we study the optical response of metallic nanostructures. The optical response is generated with calculations at two diffe...Continue Reading

References

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Citations

Jan 24, 2014·PLoS Computational Biology·Matthias RuppGisbert Schneider
Dec 22, 2016·The Journal of Physical Chemistry. a·Michael J DavisRaghu Sivaramakrishnan
Mar 28, 2013·The Journal of Physical Chemistry. a·Dingyu D Y ZhouRex T Skodje
Aug 14, 2018·The Journal of Physical Chemistry. a·Gina M MagnottiMichael J Davis

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Software Mentioned

MATLAB
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DACE
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Lumerical
Lumerical FDTD Solutions
MOLPRO

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