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Title: A genetic algorithm for first principles global structure optimization of supported nano structures

Abstract

We present a newly developed publicly available genetic algorithm (GA) for global structure optimisation within atomic scale modeling. The GA is focused on optimizations using first principles calculations, but it works equally well with empirical potentials. The implementation is described and benchmarked through a detailed statistical analysis employing averages across many independent runs of the GA. This analysis focuses on the practical use of GA’s with a description of optimal parameters to use. New results for the adsorption of M{sub 8} clusters (M = Ru, Rh, Pd, Ag, Pt, Au) on the stoichiometric rutile TiO{sub 2}(110) surface are presented showing the power of automated structure prediction and highlighting the diversity of metal cluster geometries at the atomic scale.

Authors:
;  [1]
  1. Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C (Denmark)
Publication Date:
OSTI Identifier:
22419958
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; ALGORITHMS; NANOSTRUCTURES; OPTIMIZATION; RUTILE; TITANIUM OXIDES

Citation Formats

Vilhelmsen, Lasse B., and Hammer, Bjørk, E-mail: hammer@phys.au.dk. A genetic algorithm for first principles global structure optimization of supported nano structures. United States: N. p., 2014. Web. doi:10.1063/1.4886337.
Vilhelmsen, Lasse B., & Hammer, Bjørk, E-mail: hammer@phys.au.dk. A genetic algorithm for first principles global structure optimization of supported nano structures. United States. doi:10.1063/1.4886337.
Vilhelmsen, Lasse B., and Hammer, Bjørk, E-mail: hammer@phys.au.dk. Mon . "A genetic algorithm for first principles global structure optimization of supported nano structures". United States. doi:10.1063/1.4886337.
@article{osti_22419958,
title = {A genetic algorithm for first principles global structure optimization of supported nano structures},
author = {Vilhelmsen, Lasse B. and Hammer, Bjørk, E-mail: hammer@phys.au.dk},
abstractNote = {We present a newly developed publicly available genetic algorithm (GA) for global structure optimisation within atomic scale modeling. The GA is focused on optimizations using first principles calculations, but it works equally well with empirical potentials. The implementation is described and benchmarked through a detailed statistical analysis employing averages across many independent runs of the GA. This analysis focuses on the practical use of GA’s with a description of optimal parameters to use. New results for the adsorption of M{sub 8} clusters (M = Ru, Rh, Pd, Ag, Pt, Au) on the stoichiometric rutile TiO{sub 2}(110) surface are presented showing the power of automated structure prediction and highlighting the diversity of metal cluster geometries at the atomic scale.},
doi = {10.1063/1.4886337},
journal = {Journal of Chemical Physics},
number = 4,
volume = 141,
place = {United States},
year = {Mon Jul 28 00:00:00 EDT 2014},
month = {Mon Jul 28 00:00:00 EDT 2014}
}
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