ONETEP: linear-scaling density-functional theory with plane waves

Peter D. Haynes¹, Chris-Kriton Skylaris², Arash A. Mostofi³ and Mike C. Payne¹

¹Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, UK
²Physical and Theoretical Chemistry Laboratory, University of Oxford, UK
³Department of Materials Science and Engineering, Massachusetts Institute of Technology, USA

An overview of the ONETEP (Order-N Electronic Total Energy Package) code is presented, focusing on the twin aims of overall linear scaling and controlled accuracy. The method is outlined, including a description of the density-matrix formulation of density-functional theory, and the optimisation procedures for both the density-kernel and the local orbitals or non-orthogonal generalised Wannier functions. Results of applying the method to a variety of systems are presented to demonstrate the accomplishment of the original aims.