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

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.

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

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• Daubechies wavelets as a basis set for density functional pseudopotential calculations
• Recent progress with large-scale ab initio calculations: the CONQUEST code
• Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations
• Augmented orbital minimization method for linear scaling electronic structure calculations

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