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

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] ;  [2] ;  [1]
  1. Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803 (United States)
  2. (United States)
Publication Date:
OSTI Identifier:
22476040
Resource Type:
Journal Article
Resource Relation:
Journal Name: Materials Characterization; 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)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALGORITHMS; ATOMS; COMPARATIVE EVALUATIONS; ELECTRON DIFFRACTION; PERFORMANCE; RELIABILITY; SCALING; SURFACES; THIN FILMS; TITANATES