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

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Abstract

This paper provides a general overview of the methodology implemented in onetep (Order-N Electronic Total Energy Package), a parallel density-functional theory code for largescale first-principles quantum-mechanical calculations. The distinctive features of onetep are linear-scaling in both computational effort and resources, obtained by making well-controlled approximations which enable simulations to be performed with plane-wave accuracy. Titanium dioxide clusters of increasing size designed to mimic surfaces are studied to demonstrate the accuracy and scaling of onetep. © 2006 IOP Publishing Ltd.

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Haynes, P. D., Mostof, A. A., Skylaris, C. K., & Payne, M. C. (2006). ONETEP: Linear-scaling density-functional theory with plane-waves. In Journal of Physics: Conference Series (Vol. 26, pp. 143–148). Institute of Physics Publishing. https://doi.org/10.1088/1742-6596/26/1/034

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