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

Published: 12 November 2011 Publication History

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.
The RSDFT code has been parallelized and optimized so as to make effective use of the various capabilities of the K computer. Simulation results for the self-consistent electron states of a silicon nanowire with 10,000 atoms were obtained in a run lasting about 24 hours and using 6,144 cores of the K computer. A 3.08 peta-flops sustained performance was measured for one iteration of the SCF calculation in a 107,292-atom Si nanowire calculation using 442,368 cores, which is 43.63% of the peak performance of 7.07 peta-flops.

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      cover image ACM Conferences
      SC '11: Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis
      November 2011
      866 pages
      ISBN:9781450307710
      DOI:10.1145/2063384
      Permission to make digital or hard copies of all or part of this work for personal or classroom use is granted without fee provided that copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. Copyrights for components of this work owned by others than ACM must be honored. Abstracting with credit is permitted. To copy otherwise, or republish, to post on servers or to redistribute to lists, requires prior specific permission and/or a fee. Request permissions from [email protected]

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      Published: 12 November 2011

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      Author Tags

      1. K computer
      2. RSDFT
      3. Tofu
      4. next-generation supercomputer
      5. peta-flops
      6. real-space density functional theory
      7. self-consistent electron states
      8. silicon nanowire

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      • (2024)Accelerating Quantum Light-Matter Dynamics on Graphics Processing Units2024 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW)10.1109/IPDPSW63119.2024.00176(1057-1066)Online publication date: 27-May-2024
      • (2024)10-Million Atoms Simulation of First-Principle Package LS3DFJournal of Computer Science and Technology10.1007/s11390-023-3011-639:1(45-62)Online publication date: 1-Feb-2024
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