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Nano Research 2017, 10(10): 3407-3420 https://doi.org/10.1007/s12274-017-1553-z
Research Article | Issue | Published: 29 July 2017

TGMin: A global-minimum structure search program based on a constrained basin-hopping algorithm

Show Author's Information Yafan Zhao1,2,3,  Xin Chen3,  Jun Li3( )
Institute of Applied Physics and Computational Mathematics Beijing 100088 China
CAEP Software Center for High Performance Numerical SimulationBeijing 100088 China
Department of Chemistry and Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Tsinghua UniversityBeijing 100084 China
Keywords:
density functional theory, basin hopping, ultrafast shape recognition, global minimum search, cluster
Cite this article:
Zhao Y, Chen X, Li J. TGMin: A global-minimum structure search program based on a constrained basin-hopping algorithm. Nano Research, 2017, 10(10): 3407-3420. https://doi.org/10.1007/s12274-017-1553-z
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Abstract Full text About this article

In this article, we introduce Tsinghua Global Minimum (TGMin) as a new program for the global minimum searching of geometric structures of gas-phase or surface-supported atomic clusters, and the constrained basin-hopping (BH) algorithm implemented in this program. To improve the efficiency of the BH algorithm, several types of constraints are introduced to reduce the vast search space, including constraints on the random displacement step size, displacement of low-coordination atoms, and geometrical structure adjustment after displacement. The ultrafast shape-recognition (USR) algorithm and its variants are implemented to identify duplicate structures during the global minimum search. In addition to the Metropolis acceptance criterion, we also implemented a morphology-based constraint that confines the global minimum search to a specific type of morphology, such as planar or non-planar structures, which offers a strict divide-and-conquer strategy for the BH algorithm. These improvements are implemented in the TGMin program, which was developed over the past decade and has been used in a number of publications. We tested our TGMin program on global minimum structural searches for a number of metal and main-group clusters including C60, Au20 and B20 clusters. Over the past five years, the TGMin program has been used to determine the global minimum structures of a series of boron atomic clusters (such as [B26]–, [B28]–, [B30]–, [B35]–, [B36]–, [B39]–, [B40]–, [MnB16]–, [CoB18]–, [RhB18]–, and [TaB20]–), metal-containing clusters Lin (n = 3–20), Au9(CO)8+ and [Cr6O19]2–, and the oxide-supported metal catalyst Au7/γ-Al2O3, as well as other isolated and surface-supported atomic clusters. In this article we present the major features of TGMin program and show that it is highly efficient at searching for global-minimum structures of atomic clusters in the gas phase and on various surface supports.


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About this article

TGMin: A global-minimum structure search program based on a constrained basin-hopping algorithm

Show Author's information Yafan Zhao1,2,3, Xin Chen3, Jun Li3( )
Institute of Applied Physics and Computational Mathematics Beijing 100088 China
CAEP Software Center for High Performance Numerical SimulationBeijing 100088 China
Department of Chemistry and Laboratory of Organic Optoelectronics & Molecular Engineering of the Ministry of Education, Tsinghua UniversityBeijing 100084 China

Abstract

In this article, we introduce Tsinghua Global Minimum (TGMin) as a new program for the global minimum searching of geometric structures of gas-phase or surface-supported atomic clusters, and the constrained basin-hopping (BH) algorithm implemented in this program. To improve the efficiency of the BH algorithm, several types of constraints are introduced to reduce the vast search space, including constraints on the random displacement step size, displacement of low-coordination atoms, and geometrical structure adjustment after displacement. The ultrafast shape-recognition (USR) algorithm and its variants are implemented to identify duplicate structures during the global minimum search. In addition to the Metropolis acceptance criterion, we also implemented a morphology-based constraint that confines the global minimum search to a specific type of morphology, such as planar or non-planar structures, which offers a strict divide-and-conquer strategy for the BH algorithm. These improvements are implemented in the TGMin program, which was developed over the past decade and has been used in a number of publications. We tested our TGMin program on global minimum structural searches for a number of metal and main-group clusters including C60, Au20 and B20 clusters. Over the past five years, the TGMin program has been used to determine the global minimum structures of a series of boron atomic clusters (such as [B26]–, [B28]–, [B30]–, [B35]–, [B36]–, [B39]–, [B40]–, [MnB16]–, [CoB18]–, [RhB18]–, and [TaB20]–), metal-containing clusters Lin (n = 3–20), Au9(CO)8+ and [Cr6O19]2–, and the oxide-supported metal catalyst Au7/γ-Al2O3, as well as other isolated and surface-supported atomic clusters. In this article we present the major features of TGMin program and show that it is highly efficient at searching for global-minimum structures of atomic clusters in the gas phase and on various surface supports.

Keywords: density functional theory, basin hopping, ultrafast shape recognition, global minimum search, cluster

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Publication history
Copyright
Acknowledgements

Publication history

Received: 20 February 2017
Accepted: 23 February 2017
Published: 29 July 2017
Issue date: October 2017

Copyright

© Tsinghua University Press and Springer-Verlag Berlin Heidelberg 2017

Acknowledgements

Acknowledgements

The TGMin program was initially developed at Tsinghua University (China) as a part of the Ph.D. Dissertation (2012) of Y. F. Z. under the supervision of J. L. Y. F. Z. is financially supported by the National Key Research and Development Program of China (No. 2016YFB0201203) and National High-tech R & D Program of China (No. 2015AA01A304). X. C. and J. L. are supported by the National Basic Research Program of China (No. 2013CB834603) and the National Natural Science Foundation of China (Nos. 21433005, 91426302, 21521091, and 21590792).

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