Recent progresses of global minimum searches of nanoclusters with a constrained Basin-Hopping algorithm in the TGMin program
| Autor: | Lai-Sheng Wang, Xin Chen, Jun Li, Ya-Fan Zhao |
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| Rok vydání: | 2017 |
| Předmět: |
Surface (mathematics)
Chemistry Perturbation function 02 engineering and technology Relaxation algorithm 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Biochemistry 0104 chemical sciences Nanoclusters Maxima and minima Cluster (physics) Code (cryptography) Physical and Theoretical Chemistry 0210 nano-technology Recognition algorithm Algorithm |
| Zdroj: | Computational and Theoretical Chemistry. 1107:57-65 |
| ISSN: | 2210-271X |
| Popis: | Finding the global minima of nanoclusters is of great importance in cluster science and nanoscience. We have developed an efficient global minimum search program, named Tsinghua Global Minimum (TGMin, first released in 2012), based on the Basin-Hopping algorithm to find the global minima of nanoclusters, as well as periodic systems. We have recently made several improvements to the original Basin-Hopping algorithm, including a constrained perturbation function, a covalent-radius-based relaxation algorithm, an improved ultrafast shape recognition algorithm, and a planeness-check mechanism. The TGMin program has been successfully applied to search the global minima of a number of nanoclusters and periodic structures, including B30, B35, B36, B39, B40, CoB18−, RhB18−, MnB16−, and Au7 on the α-Al2O3(0 0 0 1) surface. An overview of the TGMin code and several of its recent applications are presented here. |
| Databáze: | OpenAIRE |
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