Using ONETEP for accurate and efficient O(N) density functional calculations
摘要
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.
关键词
引用
@article{arxiv.cond-mat/0507450,
title = {Using ONETEP for accurate and efficient O(N) density functional calculations},
author = {Chris-Kriton Skylaris and Peter D. Haynes and Arash A. Mostofi and Mike C. Payne},
journal= {arXiv preprint arXiv:cond-mat/0507450},
year = {2009}
}