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

2011/11/08 by Yukihiro Hasegawa, Junichi Iwata, Miwako Tsuji +10 · 1 citation
Physics and Astronomy · Engineering · Chemistry · #Quantum and electron transport phenomena #Semiconductor materials and devices #Physics of Superconductivity and Magnetism #Nanowire #Silicon #Density functional theory #Electron #Materials science #Massively parallel #Phase space #Atomic physics #Computer science #Computational science #Nanotechnology #Physics #Optoelectronics #Computational chemistry #Chemistry #Parallel computing #Quantum mechanics

paper · doi:10.1145/2063384.2063386

openalex publication_date 2011/11/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/29

Abstract

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.

Citations

• A set of level 3 basic linear algebra subprograms
• Self-interaction correction to density-functional approximations for many-electron systems

Cited by

• Gram–Schmidt process [wikipedia]

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