Derivative-free optimization methods for surface structuredetermination of nanosystems

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Many properties of nanostructures depend on the atomicconfiguration at the surface. One common technique used for determiningthis surface structure is based on the low energy electron diffraction(LEED) method, which uses a high-fidelity physics model to compareexperimental results with spectra computed via a computer simulation.While this approach is highly effective, the computational cost of thesimulations can be prohibitive for large systems. In this work, wepropose the use of a direct search method in conjunction with an additivesurrogate. This surrogate is constructed from a combination of asimplified physics model and an interpolation that is based on thedifferences between the simplified physics model ... continued below

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Meza, Juan C.; Garcia-Lekue, Arantzazu; Abramson, Mark A. & Dennis, John E. October 18, 2007.

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Many properties of nanostructures depend on the atomicconfiguration at the surface. One common technique used for determiningthis surface structure is based on the low energy electron diffraction(LEED) method, which uses a high-fidelity physics model to compareexperimental results with spectra computed via a computer simulation.While this approach is highly effective, the computational cost of thesimulations can be prohibitive for large systems. In this work, wepropose the use of a direct search method in conjunction with an additivesurrogate. This surrogate is constructed from a combination of asimplified physics model and an interpolation that is based on thedifferences between the simplified physics model and the full fidelitymodel.

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  • 6th International Congress on Industrial andApplied Mathematics, Zurich, Switzerland, July 16-20,2007

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  • Report No.: LBNL--63523
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 918503
  • Archival Resource Key: ark:/67531/metadc888565

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  • October 18, 2007

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  • Sept. 22, 2016, 2:13 a.m.

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  • Sept. 29, 2016, 2:14 p.m.

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Meza, Juan C.; Garcia-Lekue, Arantzazu; Abramson, Mark A. & Dennis, John E. Derivative-free optimization methods for surface structuredetermination of nanosystems, article, October 18, 2007; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc888565/: accessed August 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.