Abstract
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(0001) surface. An overview of the TGMin code and several of its recent applications are presented here.
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