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.
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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 version is available from UCL Discovery |
| DOI: | 10.15748/jasse.1.87 |
| Publisher version: | http://dx.doi.org/10.15748/jasse.1.87 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| 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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