The Birmingham parallel genetic algorithm and its application to the direct DFT global optimisation of IrN (N = 10-20) clustersElectronic supplementary information (ESI) available. See DOI: 10.1039/C5NR03774C

• Main Authors: Davis, Jack B. A, Shayeghi, Armin, Horswell, Sarah L, Johnston, Roy L
• Format: Article
• Language: English
• ISSN: 2040-3364; 2040-3372
• DOI: 10.1039/c5nr03774c

A new open-source parallel genetic algorithm, the Birmingham parallel genetic algorithm, is introduced for the direct density functional theory global optimisation of metallic nanoparticles. The program utilises a pool genetic algorithm methodology for the efficient use of massively parallel computational resources. The scaling capability of the Birmingham parallel genetic algorithm is demonstrated through its application to the global optimisation of iridium clusters with 10 to 20 atoms, a catalytically important system with interesting size-specific effects. This is the first study of its type on Iridium clusters of this size and the parallel algorithm is shown to be capable of scaling beyond previous size restrictions and accurately characterising the structures of these larger system sizes. By globally optimising the system directly at the density functional level of theory, the code captures the cubic structures commonly found in sub-nanometre sized Ir clusters. A parallel genetic algorithm is applied to the direct density functional theory global optimisation of 10-20 atom Ir clusters.