Hybrid parallel evolutionary algorithm in optimization of 2d grapehene-like materials

Adam Mrozek¹, Wacław Kuś², Tadeusz Burczyński³

¹AGH University of Science and Technology, al. Mickiewicza 30, 30-059 Krakow, Poland.
²Silesian University of Technology, Akademicka 2A, 44-100 Gliwice, Poland.
³Institute of Fundamental Technological Research Polish Academy of Sciences, Pawinskiego 5B, 02-106 Warszawa, Poland.

DOI:

https://doi.org/10.7494/cmms.2015.1.0509

Abstract:

Development and application of the hybrid parallel evolutionary-conjugated gradient algorithm for searching for new, stable atomic arrangements of the two-dimensional graphene-like carbon lattices was described in this paper. The main goal of the optimization is to find stable arrangements of carbon atoms under imposed conditions (e.g. density, shape and size of the unit cell). Such configurations correspond to the minimal values of the total potential energy of the atomic system. Thus, the fitness function is formulated as the total potential energy of the atoms. Interactions between carbon atoms are modeled using Adaptive Intermolecular Reactive Bond Order potential. The parallel approach used in computations allows significant reduction of computation time. Validation of the achieved results and example of the model of new 2D material obtained using presented method were presented in this paper. The numerical scalability tests of the algorithm were performed on the IBM BlueGene/Q supercomputer.

Cite as:

Mrozek, A., Kuś, W., & Burczyński, T. (2015). Hybrid parallel evolutionary algorithm in optimization of 2d grapehene-like materials. Computer Methods in Materials Science, 15(1), 103-110. https://doi.org/10.7494/cmms.2015.1.0509

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