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

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

2009-11-18

arxiv.org/abs/0911.3584v1

J. Phys.: Condens. Matter 22 (2010) 074207

Physics

Condensed Matter

Materials Science

11 pages, three figures, in press with J. Phys.:Condens. Matter

Scientific paper

10.1088/0953-8984/22/7/074207

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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