Computer Physics Communications 180, 1041-1053 (2009)
Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP
N. D. M. Hine1, P. D. Haynes1, A. A. Mostofi1, C.-K. Skylaris2 and M. C. Payne3
1Department of Physics and Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, UK
2School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK
3Theory of Condensed Matter group, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE, UK
ONETEP is an ab initio electronic structure package for total energy
calculations within density-functional theory. It combines `linear
scaling', in that the total computational effort scales only linearly
with system size, with `plane-wave' accuracy, in that the
convergence of the total energy is systematically improvable in the
manner typical of conventional plane-wave pseudopotential methods. We
present recent progress on improving the performance, and thus in
effect the feasible scope and scale, of calculations with ONETEP on
parallel computers comprising large clusters of commodity servers. Our
recent improvements make calculations of tens of thousands of atoms
feasible, even on fewer than 100 cores. Efficient scaling with number
of atoms and number of cores is demonstrated up to 32,768 atoms on 64
cores.
Last updated: 10 June 2009