Journal ArticleDOI
Global minimum structure searches via particle swarm optimization.
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This is the first time the PSO technique has been used to perform global optimization of minimum structure search for chemical systems and successfully found the lowest‐energy structures of the LJ26 Lennard‐Jones cluster, anionic silicon hydride Si2H 5− , and triply hydrated hydroxide ion OH− (H2O)3.Abstract:
Novel implementation of the evolutionary approach known as particle swarm optimization (PSO) capable of finding the global minimum of the potential energy surface of atomic assemblies is reported. This is the first time the PSO technique has been used to perform global optimization of minimum structure search for chemical systems. Significant improvements have been introduced to the original PSO algorithm to increase its efficiency and reliability and adapt it to chemical systems. The developed software has successfully found the lowest-energy structures of the LJ26 Lennard-Jones cluster, anionic silicon hydride Si2H, and triply hydrated hydroxide ion OH− (H2O)3. It requires relatively small population sizes and demonstrates fast convergence. Efficiency of PSO has been compared with simulated annealing, and the gradient embedded genetic algorithm. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007read more
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Journal ArticleDOI
New developments in evolutionary structure prediction algorithm USPEX
TL;DR: It is shown how to generate randomly symmetric structures, and how to introduce 'smart' variation operators, learning about preferable local environments, that substantially improve the efficiency of the evolutionary algorithm USPEX and allow reliable prediction of structures with up to ∼200 atoms in the unit cell.
Journal ArticleDOI
Ab initio random structure searching
TL;DR: Ab initio random structure searching (AIRSS) as discussed by the authors searches for stable structures of materials using first-principles electronic structure methods, such as density-functional-theory (DFT), is a rapidly growing field.
Journal ArticleDOI
Particle-swarm structure prediction on clusters.
TL;DR: It is found that the introduction of point group symmetries into generation of cluster structures enables structural diversity and apparently avoids the generation of liquid-like (or disordered) clusters for large systems, thus considerably improving the structural search efficiency.
Journal ArticleDOI
Structure prediction drives materials discovery
Artem R. Oganov,Artem R. Oganov,Artem R. Oganov,Chris J. Pickard,Chris J. Pickard,Qiang Zhu,Richard J. Needs +6 more
TL;DR: This Review discusses structure prediction methods, examining their potential for the study of different materials systems, and presents examples of computationally driven discoveries of new materials — including superhard materials, superconductors and organic materials — that will enable new technologies.
Journal ArticleDOI
An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm
TL;DR: A structure prediction method for layered materials based on two-dimensional (2D) particle swarm optimization algorithm is developed and a new family of mono-layered boron nitride structures with different chemical compositions is predicted.
References
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Roberto Car,Michele Parrinello +1 more
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