1School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK
2Departments of Materials and Physics, Imperial College London, Exhibition Road, London SW7 2AZ, UK
3Theory of Condensed Matter group, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE, UK
The ONETEP program employs the single-particle density matrix reformulation of Kohn-Sham density functional theory to achieve computational cost and memory requirements which increase only linearly with the number of atoms. As the code employs a plane wave basis set (in the form of periodic sinc functions) and pseudopotentials it is able to achieve levels of accuracy and systematic improvability comparable to those of conventional cubic-scaling plane wave approaches. The code has been developed with the aim of running efficiently on a variety of parallel architectures ranging from commodity clusters with tens of processors to large national facilities with thousands of processors. Recent and ongoing studies which we are performing with ONETEP involve problems ranging from materials to biomolecules to nanostructures.