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高圧力の科学と技術
Vol. 27 (2017) No. 3 p. 189-197

記事言語:

http://doi.org/10.4131/jshpreview.27.189

特集:極限の探求:スーパーコンピュータ「京」による挑戦

In this article, we introduce our linear-scaling first-principles calculation code CONQUEST, which enables us to carry out density functional theory (DFT) calculations on very large systems, of up to millions of atoms. The code uses localized basis sets and linear-scaling (or O(N)) methods, and has high parallel efficiency on large supercomputers like the K computer in Kobe. The code should be a powerful tool for the study of structural and physical properties of materials in the earth's deep interior, and the prospects for this application are discussed.

Copyright © 2017 日本高圧力学会

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