Journal of Physics: Condensed Matter 17, 5757 (2005)

Using ONETEP for accurate and efficient O(N) density functional calculations

Chris-Kriton Skylaris1, Peter D. Haynes2, Arash A. Mostofi2 and Mike C. Payne2

1University of Oxford, UK
2University of Cambridge, UK

We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron calculations shows that only the largest available Gaussian basis sets can match the accuracy of routine ONETEP calculations. Results indicate that our minimization procedure is not ill conditioned and that convergence to self-consistency is achieved efficiently. Finally, we present calculations with ONETEP, on systems of about 1000 atoms, of electronic, structural and chemical properties of a wide variety of materials such as metallic and semiconducting carbon nanotubes, crystalline silicon and a protein complex.

Last updated: 5 September 2005
Peter Haynes