2012
DOI: 10.1063/1.4769731
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An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

Abstract: A structure prediction method for layered materials based on two-dimensional (2D) particle swarm optimization algorithm is developed. The relaxation of atoms in the perpendicular direction within a given range is allowed. Additional techniques including structural similarity determination, symmetry constraint enforcement, and discretization of structure constructions based on space gridding are implemented and demonstrated to significantly improve the global structural search efficiency. Our method is successf… Show more

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Cited by 297 publications
(202 citation statements)
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“…7 This approach was subsequently extended to search multi-layer structures. 30 In this later development, it requires the number of layers and number of atoms in each layer as the input 30 when searching a multi-layer Q2D structure. However, this information is not always known prior to the search of a new Q2D system, which limits its usage.…”
Section: Methodsmentioning
confidence: 99%
“…7 This approach was subsequently extended to search multi-layer structures. 30 In this later development, it requires the number of layers and number of atoms in each layer as the input 30 when searching a multi-layer Q2D structure. However, this information is not always known prior to the search of a new Q2D system, which limits its usage.…”
Section: Methodsmentioning
confidence: 99%
“…[33][34][35] The key feature of this methodology is its capability of predicting the ground-state stable structure of materials with only the knowledge of chemical composition at given external conditions (for example, pressure), not relying on any prior known structural information. Its validity in crystal structure prediction has been robustly demonstrated by its successful applications in a variety of material systems, ranging from elements to binary and ternary compounds.…”
Section: Computational Approachesmentioning
confidence: 99%
“…The use of fingerprint distances in energy landscape as search space metric 113 is less productive since an identical fingerprint distance would correspond to infinite number of structures. 114,115 Currently, CALYPSO has many attractive features including predictions of the energetically stable/metastable structures at given chemical compositions for isolated nanoparticles/clusters or molecules, 115 2D layers (single/ multi layers and buckled layers), 116 25,27 have already received the experimental confirmation. Below, we discuss three examples on the successful applications of CALYPSO into HP structures.…”
Section: Methods Based On Particle Swarm Optimization Algorithmmentioning
confidence: 99%