An Efficient Random Number Generation Method for Molecular Simulation

Kiyoshiro Okada, Paul E. Brumby, Kenji Yasuoka

研究成果: Article査読

1 被引用数 (Scopus)

抄録

We propose a new random number generation method, which is the fastest and the simplest of its kind, for use with molecular simulation. We also discuss the possibility of using this method with various other numerical calculations. To demonstrate the significant increases in calculation speeds that can be gained by using our method, we present a comparison with prior methods for dissipative particle dynamics (DPD) simulations. The DPD method uses random numbers to reproduce thermal fluctuations of molecules. As such, an efficient method to generate random numbers in parallel computing environments has been widely sought after. Several random number generation methods have been developed that use encryption. In this study, we establish for the first time that random numbers with desirable properties exist in the particle coordinates used in DPD calculations. We propose a method for generating random numbers without encryption that utilizes this source of randomness. This is an innovative method with minimal computational cost, since it is not dependent on a complicated random number generation algorithm or an encryption process. Furthermore, our method may lead to faster random number generation for many other physical and chemical simulations.

本文言語English
ページ(範囲)71-78
ページ数8
ジャーナルJournal of Chemical Information and Modeling
62
1
DOI
出版ステータスPublished - 2022 1月 10

ASJC Scopus subject areas

  • 化学一般
  • 化学工学一般
  • コンピュータ サイエンスの応用
  • 図書館情報学

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