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Evaluation of restricted probabilistic cellular automata on the exploration of the potential energy surface of Be6B11−

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Abstract

Herein the performance of a modification within the hybrid algorithm implemented in the AUTOMATON program is introduced and evaluated. For the creation of the initial population, AUTOMATON combines a probabilistic automata procedure with a genetic algorithm used to evolve this population. The proposed modification is addressed to efficiently identify the minimum energy structures of systems composed of more than one type of atom and with a low computational cost. The effectiveness of this approach is evaluated in the determination of the minimum energy structures of Be6B11−. The modification, aimed to explore the potential energy surface, consisted of filling the cells first with Be atoms in the process of creating the initial population. This order obeys the structural pattern established in the Be–B clusters reported to date. The results show that this variation not only identifies a more significant number of viable isomers but also to find a better putative global minimum than those previously reported in the literature. Therefore, it is recommended to be used as a complement to the standard searching process.

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Acknowledgements

The authors are grateful for financial support from Fondecyt Grant 1181165. The authors are thankful for the facilities provided by the Laboratorio de Supercómputo y Visualización en Paralelo at Universidad Autónoma Metropolitana-Iztapalapa. The work in Mérida was supported by Conacyt (Grant CB–2015–252356) and Cinvestav (Grant SEP-Cinvestav-2018-57). J. B. thanks Conacyt for his Ph. D. fellowship. D. I. thanks Conicyt for his Ph.D fellowship (CONICYT PFCHA/BECAS DOCTORADO NACIONAL/2019−21190427).

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Authors and Affiliations

  1. Computational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, Santiago, Chile

    Osvaldo Yañez, Diego Inostroza, Brandon Usuga-Acevedo, Alejandro Vásquez-Espinal, Mauricio Tabilo-Sepulveda & William Tiznado

  2. Laboratorio de Química Teórica, Facultad de Química y Biología, Universidad de Santiago de Chile, Av. Libertador Bernardo O’Higgins 3363, Estación Central, Región Metropolitana, Santiago, Chile

    Ricardo Pino-Rios

  3. Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina, Iztapalapa, 09340, Mexico-City, Mexico

    Jorge Garza

  4. Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, km 6 Antigua carretera a Progreso, Cordemex, Apdo. Postal 73, 97310, Mérida, Yucatán, Mexico

    Jorge Barroso & Gabriel Merino

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  1. Osvaldo Yañez
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  2. Diego Inostroza
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  4. Alejandro Vásquez-Espinal
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  6. Mauricio Tabilo-Sepulveda
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  10. William Tiznado
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Correspondence to Gabriel Merino or William Tiznado.

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Yañez, O., Inostroza, D., Usuga-Acevedo, B. et al. Evaluation of restricted probabilistic cellular automata on the exploration of the potential energy surface of Be6B11−. Theor Chem Acc 139, 41 (2020). https://doi.org/10.1007/s00214-020-2548-5

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