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

Arita, M; Arapan, S; Bowler, DR; Miyazaki, T; (2014) Large-scale DFT simulations with a linear-scaling DFT code CONQUEST on K-computer. Journal of Advanced Simulation in Science and Engineering , 1 (1) pp. 87-97. 10.15748/jasse.1.87. Gold open access

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Abstract

In order 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.

Type: Article
Title: Large-scale DFT simulations with a linear-scaling DFT code CONQUEST on K-computer
Open access status: An open access publication
DOI: 10.15748/jasse.1.87
Publisher version: http://dx.doi.org/10.15748/jasse.1.87
Language: English
Additional information: Copyright © 2014 Japan Society for Simulation Technology.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1474777
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