New Techniques and Future Directions

Tuson, Andrew; Clark, David E.

doi:10.1002/9783527613168.ch12

Cited by 2 publications

(2 citation statements)

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“…For this purpose, the reader is referred to more detailed monographs and reviews on GO algorithms. [8][9][10][34][35][36][37][38][39][40][41][42][43][44][45][46][47][48] The overall task of a GO is to find the GM on the PES of the nanoparticle system under study. Of course, it is far too time consuming to explore the complete PES with all its local minima and all connecting transition states (TS).…”

Section: Basic Principles Of the Go Of Clusters And Ep-go Applicationsmentioning

confidence: 99%

“…These "Lamarckian" algorithms have been found to improve the efficiency of the GA dramatically compared to "Darwinian" codes. [42] Hence, in practice, GO of clusters is generally carried out using "Lamarckian" GAs. A schematic representation of the working principles of such a "Lamarckian"-GA, in this case the Birmingham cluster GA (BCGA), [36] is shown in Figure 1.…”

Section: Genetic Algorithmmentioning

confidence: 99%

See 1 more Smart Citation

Global optimization of clusters using electronic structure methods

Heiles

Johnston

2013

Int J of Quantum Chemistry

202

191

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Over the past decade, there has been a significant growth in the development and application of methods for performing global optimization (GO) of cluster and nanoparticle structures using first-principles electronic structure methods coupled to sophisticated search algorithms. This has in part been driven by the desire to avoid the use of empirical potentials (EPs), especially in cases where no reliable potentials exist to guide the search toward reasonable regions of configuration space. This has been facilitated by improvements in the reliability of the search algorithms, increased efficiency of the electronic structure methods, and the development of faster, multiprocessor high-performance computing architectures. In this review, we give a brief overview of GO algorithms, though concentrating mainly on genetic algorithm and basin hopping techniques, first in combination with EPs. The major part of the review then deals with details of the implementation and application of these search methods to allow exploration for global minimum cluster structures directly using electronic structure methods and, in particular, density functional theory. Example applications are presented, ranging from isolated monometallic and bimetallic clusters to molecular clusters and ligated and surface supported metal clusters. Finally, some possible future developments are highlighted.

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