Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials
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New opportunities for high-performance simulations of nanosystem using Metropolis software

D.N. Sokolov, N.Yu. Sdobnyakov, K.G. Savina, A.Yu. Kolosov, V.S. Myasnichenko

Tver State University

DOI: 10.26456/pcascnn/2021.13.624

Original article

Abstract: The architecture and software Metropolis for computer simulation by the Monte Carlo method, as well as its modifications, are described. The tight-binding potential that does not exclude the possibility of using other modifications of many-body potentials. In comparison with previous software implementations of the Monte Carlo method, this modification has increased the rate of calculations by 700 times for a selected nanoparticle size. The data on the convergence of the results of modeling by the Monte Carlo method are presented on the example of the melting point. The developed software package is constantly tested for calculations of various mono- and multicomponent nanoparticles and nanosystems. The results obtained show fairly good agreement with other numerical methods, primarily molecular dynamics, and real experiment. Further development of the software package and its performance indicators are planned to be improved using parallelization of computations and the use of computing technology on graphics processors CUDA.

Keywords: computer experiment, Monte Carlo method, hybrid methods, nanoparticles, Metropolis API interface

  • Denis N. Sokolov – Ph. D., Researcher, Tver State University
  • Nickolay Yu. Sdobnyakov – Ph. D., Docent, General Physics Department, Tver State University
  • Ksenia G. Savina – 1st year graduate student, General Physics Department, Tver State University
  • Andrey Yu. Kolosov – Ph. D., Researcher, General Physics Department, Tver State University
  • Vladimir S. Myasnichenko – Researcher, General Physics Department, Tver State University

Reference:

Sokolov, D.N. New opportunities for high-performance simulations of nanosystem using Metropolis software / D.N. Sokolov, N.Yu. Sdobnyakov, K.G. Savina, A.Yu. Kolosov, V.S. Myasnichenko // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. – Tver: TSU, 2021. — I. 13. — P. 624-638. DOI: 10.26456/pcascnn/2021.13.624. (In Russian).

Full article (in Russian): download PDF file

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