TGMin: An efficient global minimum searching program for free and surface-supported clusters |
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| Authors: | Xin Chen Ya-Fan Zhao Yang-Yang Zhang Jun Li |
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| Institution: | 1. Department of Chemistry and Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Tsinghua University, Beijing 100084, China;2. Department of Chemistry and Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Tsinghua University, Beijing 100084, China
Institute of Applied Physics and Computational Mathematics and CAEP Software Center for High Performance Numerical Simulation, Beijing 100088, China |
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| Abstract: | In this article, we introduce an efficient global-minimum structural search program named Tsinghua Global Minimum 2 (TGMin-2), which is the successor of the original TGMin algorithm that was developed in our group in 2011. We have introduced a number of new features and improvements into TGMin-2, including a symmetric structure generation algorithm that can produce good initial seeds for small- and medium-size clusters, the duplicated structure identification algorithm, and the improved structure adaption algorithm that was implemented in the original TGMin code. To predict the simulated photoelectron spectrum (PE spectrum) automatically, we also implemented a standalone program named AutoPES (Auto Photoelectron Spectroscopy), which can be used to simulate PE spectra and compare them with experimental results automatically. We have demonstrated that TGMin-2 and AutoPES are powerful tools for studying free and surface-supported molecules, clusters, and nanoclusters. © 2018 Wiley Periodicals, Inc. |
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| Keywords: | Basin-Hopping photoelectron spectroscopy boron clusters TGMin |
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