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arXiv · 0911.3584

Calculations on millions of atoms with DFT: Linear scaling shows its potential

D. R. Bowler·T. Miyazaki
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Abstract

An overview of the Conquest linear scaling density functional theory (DFT) code is given, focussing particularly on the scaling behaviour on modern high- performance computing (HPC) platforms. We demonstrate that essentially perfect linear scaling and weak parallel scaling (with fixed atoms per processor core) can be achieved, and that DFT calculations on millions of atoms are now possible.

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D. R. Bowler, T. Miyazaki. 2009-11-18. Calculations on millions of atoms with DFT: Linear scaling shows its potential. https://doi.org/10.1088/0953-8984%2F22%2F7%2F074207

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