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

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

2005-07-19

arxiv.org/abs/cond-mat/0507450v2

J. Phys.: Condens. Matter 17 (2005) 5757-5769.

Physics

Condensed Matter

Materials Science

Scientific paper

10.1088/0953-8984/17/37/012

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 minimisation 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.

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