Quantitative LEED analysis using a simultaneous optimization algorithm

M Blanco-Rey, K Heinz, P L de Andres
2008 Journal of Physics: Condensed Matter  
The performance of a combinatorial simultaneous optimisation algorithm (SO) is tested using experimental LEED I(E) data from Cu(100) and Fe 0.57 Al 0.47 (100) surfaces. SO optimises structures taking advantage of the experimental database at two levels: (i) conmensurate subsets of the database with the number of unknown parameters are chosen to find local solutions using Broyden's method and, (ii) these partial structural solutions are used to build a Markov chain over the whole database. This
more » ... rocedure is of global character, the same as simulated annealing or genetic algorithms methods, but displays a very competitive scaling law because after the first iteration candidates are not chosen by a blind/random pick; they are already solutions to the problem with a restricted experimental database. Quantitative LEED analysis using a simultaneous optimisation algorithm.
doi:10.1088/0953-8984/20/30/304201 fatcat:zyhanhmymnbobbnnswptuk7ryq