期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 22, 期 7, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/22/7/074207
关键词
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资金
- Royal Society
- MEXT
- JSPS, Japan
An overview of the CONQUEST linear scaling density functional theory (DFT) code is given, focusing particularly on the scaling behaviour on modern high-performance computing platforms. We demonstrate that essentially perfect linear scaling and weak parallel scaling (with fixed number of atoms per processor core) can be achieved, and that DFT calculations on millions of atoms are now possible.
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