Recent progresses of global minimum searches of nanoclusters with a constrained Basin-Hopping algorithm in the TGMin program

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 B-30, B-35, B-36, B-30, B-40, CoBm, RhBjs, MnBm, and Au-7 on the alpha-Al2O3(0001) surface. An overview of the TGMin code and several of its recent applications are presented here. (C) 2016 Elsevier B.V. All rights reserved.