- 著者
- Michiaki Arita Sergiu Arapan David R. Bowler Tsuyoshi Miyazaki
- 出版者
- Japan Society for Simulation Technology
- 雑誌
- 日本シミュレーション学会英文誌 (ISSN:21885303)
- 巻号頁・発行日
- vol.1, no.1, pp.87-97, 2014 (Released:2014-10-31)
- 参考文献数
- 24
- 被引用文献数
- 15 22 1
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.