Haynes, P.D., Mostofi, A.A., Skylaris, C-K. and Payne, M.C.
ONETEP: linear-scaling density-functional theory
Journal of Physics: Conference Series, 26, . (doi:10.1088/1742-6596/26/1/034).
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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.
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