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Title: Differential evolution: Global search problem in LEED-IV surface structural analysis

Abstract

The search process associated with the quantitative theory–experiment comparison in Low Energy Electron Diffraction surface structural analysis can be very time consuming, especially in the case of complex materials with many atoms in the unit cell. Global search algorithms need to be employed to locate the global minimum of the reliability factor in the multi-dimensional structural parameter space. In this study we investigate the use of the Differential Evolution algorithm in Low Energy Electron Diffraction structural analysis. Despite the simplicity of its mechanism the Differential Evolution algorithm presents an impressive performance when applied to ultra-thin films of BaTiO{sub 3}(001) in a theory–theory comparison. A scaling relation of N{sup (1.47} {sup ±} {sup 0.08)} was obtained, where N is the total number of parameters to be optimized. - Highlights: • We investigated the use of the Differential Evolution algorithm (DE) for the LEED search problem. • The DE method was applied to the optimization of the surface structure of the BaTiO{sub 3}(001) ultra-thin films. • A very favorable scaling relation of N{sup 1.47} was obtained, where N is the total number of parameters to be optimized.

Authors:
 [1]
  1. Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803 (United States)
Publication Date:
OSTI Identifier:
22476040
Resource Type:
Journal Article
Journal Name:
Materials Characterization
Additional Journal Information:
Journal Volume: 100; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1044-5803
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALGORITHMS; ATOMS; COMPARATIVE EVALUATIONS; ELECTRON DIFFRACTION; PERFORMANCE; RELIABILITY; SCALING; SURFACES; THIN FILMS; TITANATES

Citation Formats

Nascimento, V. B., Center for Computation and Technology, Louisiana State University, Baton Rouge, LA 70803, and Plummer, E.W., E-mail: wplummer@phys.lsu.edu. Differential evolution: Global search problem in LEED-IV surface structural analysis. United States: N. p., 2015. Web. doi:10.1016/J.MATCHAR.2014.12.020.
Nascimento, V. B., Center for Computation and Technology, Louisiana State University, Baton Rouge, LA 70803, & Plummer, E.W., E-mail: wplummer@phys.lsu.edu. Differential evolution: Global search problem in LEED-IV surface structural analysis. United States. https://doi.org/10.1016/J.MATCHAR.2014.12.020
Nascimento, V. B., Center for Computation and Technology, Louisiana State University, Baton Rouge, LA 70803, and Plummer, E.W., E-mail: wplummer@phys.lsu.edu. 2015. "Differential evolution: Global search problem in LEED-IV surface structural analysis". United States. https://doi.org/10.1016/J.MATCHAR.2014.12.020.
@article{osti_22476040,
title = {Differential evolution: Global search problem in LEED-IV surface structural analysis},
author = {Nascimento, V. B. and Center for Computation and Technology, Louisiana State University, Baton Rouge, LA 70803 and Plummer, E.W., E-mail: wplummer@phys.lsu.edu},
abstractNote = {The search process associated with the quantitative theory–experiment comparison in Low Energy Electron Diffraction surface structural analysis can be very time consuming, especially in the case of complex materials with many atoms in the unit cell. Global search algorithms need to be employed to locate the global minimum of the reliability factor in the multi-dimensional structural parameter space. In this study we investigate the use of the Differential Evolution algorithm in Low Energy Electron Diffraction structural analysis. Despite the simplicity of its mechanism the Differential Evolution algorithm presents an impressive performance when applied to ultra-thin films of BaTiO{sub 3}(001) in a theory–theory comparison. A scaling relation of N{sup (1.47} {sup ±} {sup 0.08)} was obtained, where N is the total number of parameters to be optimized. - Highlights: • We investigated the use of the Differential Evolution algorithm (DE) for the LEED search problem. • The DE method was applied to the optimization of the surface structure of the BaTiO{sub 3}(001) ultra-thin films. • A very favorable scaling relation of N{sup 1.47} was obtained, where N is the total number of parameters to be optimized.},
doi = {10.1016/J.MATCHAR.2014.12.020},
url = {https://www.osti.gov/biblio/22476040}, journal = {Materials Characterization},
issn = {1044-5803},
number = ,
volume = 100,
place = {United States},
year = {Sun Feb 15 00:00:00 EST 2015},
month = {Sun Feb 15 00:00:00 EST 2015}
}