# First-principles calculations of electron states of a silicon nanowire with 100,000 atoms on the K computer

@article{Hasegawa2011FirstprinciplesCO, title={First-principles calculations of electron states of a silicon nanowire with 100,000 atoms on the K computer}, author={Yukihiro Hasegawa and Jun-ichi Iwata and Miwako Tsuji and Daisuke Takahashi and Atsushi Oshiyama and Kazuo Minami and Taisuke Boku and Fumiyoshi Shoji and Atsuya Uno and Motoyoshi Kurokawa and Hikaru Inoue and Ikuo Miyoshi and Mitsuo Yokokawa}, journal={2011 International Conference for High Performance Computing, Networking, Storage and Analysis (SC)}, year={2011}, pages={1-11} }

Real space DFT (RSDFT) is a simulation technique most suitable for massively-parallel architectures to perform first-principles electronic-structure calculations based on density functional theory. We here report unprecedented simulations on the electron states of silicon nanowires with up to 107,292 atoms carried out during the initial performance evaluation phase of the K computer being developed at RIKEN. The RSDFT code has been parallelized and optimized so as to make effective use of the… Expand

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