GIGA: a versatile genetic algorithm for free and supported clusters and nanoparticles in the presence of ligands
Author:
Affiliation:
1. Technische Universität Darmstadt
2. Eduard-Zintl Institut für Anorganische und Physikalische Chemie
3. 64287 Darmstadt
4. Germany
5. University of Birmingham
6. School of Chemistry
7. Birmingham B15 2TT
8. UK
Abstract
We present a versatile parallelised genetic algorithm, which is able to perform global optimisation from first principles for pure and mixed free clusters in the gas phase, supported on surfaces or in the presence of one or several atomic or molecular species (ligands or adsorbates).
Funder
Deutsche Forschungsgemeinschaft
European Cooperation in Science and Technology
Engineering and Physical Sciences Research Council
Publisher
Royal Society of Chemistry (RSC)
Subject
General Materials Science
Link
http://pubs.rsc.org/en/content/articlepdf/2019/NR/C9NR02031D
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