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

Using ONETEP for accurate and efficient O(N) density functional calculations
Using ONETEP for accurate and efficient O(N) density functional calculations
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 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.
simulations, wannier functions, iterative minimization, pseudopotential calculations, molecular-orbital methods, dynamics, basis-sets, localized functions, electronic-structure calculations, total-energy calculations, linear-scaling dft
0953-8984
5757-5769
Skylaris, C.K.
8f593d13-3ace-4558-ba08-04e48211af61
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a
Skylaris, C.K.
8f593d13-3ace-4558-ba08-04e48211af61
Haynes, P.D.
fa15d434-d514-4e49-a45d-dcdd778667a8
Mostofi, A.A.
65eef14f-dec8-4d51-9d85-d442c4e2ff86
Payne, M.C.
090e6e2a-f537-4f23-8000-6f6814f8809a

Skylaris, C.K., Haynes, P.D., Mostofi, A.A. and Payne, M.C. (2005) Using ONETEP for accurate and efficient O(N) density functional calculations. Journal of Physics: Condensed Matter, 17 (37), 5757-5769. (doi:10.1088/0953-8984/17/37/012).

Record type: Article

Abstract

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 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.

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More information

Published date: 2005
Keywords: simulations, wannier functions, iterative minimization, pseudopotential calculations, molecular-orbital methods, dynamics, basis-sets, localized functions, electronic-structure calculations, total-energy calculations, linear-scaling dft

Identifiers

Local EPrints ID: 54201
URI: http://eprints.soton.ac.uk/id/eprint/54201
ISSN: 0953-8984
PURE UUID: c6f5395e-be6a-460d-b8e2-0094ae30d26d
ORCID for C.K. Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

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Date deposited: 31 Jul 2008
Last modified: 17 Dec 2019 01:45

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Contributors

Author: C.K. Skylaris ORCID iD
Author: P.D. Haynes
Author: A.A. Mostofi
Author: M.C. Payne

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