Large-scale DFT simulations with a linear-scaling DFT code CONQUEST on K-computer

DOI Web Site 11 Citations 17 References Open Access
  • Arita Michiaki
    Computational Materials Science Unit, National Instituite for Materials Science Department of Physics, Science and Technology, Tokyo University of Science
  • Arapan Sergiu
    Computational Materials Science Unit, National Instituite for Materials Science
  • Bowler David R.
    London Centre for Nanotechnology, University College London MANA, National Instituite for Materials Science
  • Miyazaki Tsuyoshi
    Computational Materials Science Unit, National Instituite for Materials Science Department of Physics, Science and Technology, Tokyo University of Science

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In oder to realize the DFT simulations on large-scale complex systems, we have been developing a linear-scaling DFT code Conquest. In this paper, we report the parallel efficiency of the code on K-computer and show that it has almost ideal parallel efficiency even when we use more than 200,000 cores. Using the code on such large-scale parallel computers, we are now ready to do actual DFT study on million-atom systems. By showing our current study on the nucleation of Ge dimers on three-dimensional Ge nano-islands on Si(001), we demonstrate that accurate, efficient and robust structure relaxation based on the DFT is possible in the actual scientific research on complex nano-structured materials.

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