Using ONETEP for accurate and efficient O(N ) density functional calculations
نویسندگان
چکیده
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 allelectron 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. (Some figures in this article are in colour only in the electronic version)
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