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The ONETEP linear-scaling density functional theory program

The ONETEP linear-scaling density functional theory program
The ONETEP linear-scaling density functional theory program

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the density matrix and the NGWFs are optimized with localization constraints. By taking advantage of localization, onetep is able to perform calculations including thousands of atoms with computational effort, which scales linearly with the number or atoms. The code has a large and diverse range of capabilities, explored in this paper, including different boundary conditions, various exchange-correlation functionals (with and without exact exchange), finite electronic temperature methods for metallic systems, methods for strongly correlated systems, molecular dynamics, vibrational calculations, time-dependent DFT, electronic transport, core loss spectroscopy, implicit solvation, quantum mechanical (QM)/molecular mechanical and QM-in-QM embedding, density of states calculations, distributed multipole analysis, and methods for partitioning charges and interactions between fragments. Calculations with onetep provide unique insights into large and complex systems that require an accurate atomic-level description, ranging from biomolecular to chemical, to materials, and to physical problems, as we show with a small selection of illustrative examples. onetep has always aimed to be at the cutting edge of method and software developments, and it serves as a platform for developing new methods of electronic structure simulation. We therefore conclude by describing some of the challenges and directions for its future developments and applications.

0021-9606
Prentice, Joseph C.A.
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Aarons, Jolyon
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Womack, James C.
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Allen, Alice E.A.
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Andrinopoulos, Lampros
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Anton, Lucian
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Constantinescu, Gabriel
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Corsetti, Fabiano
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Dubois, Simon M.M.
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Escartín, José María
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Greco, Andrea
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Hill, Quintin
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Linscott, Edward
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Prentice, Joseph C.A.
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Mostofi, Arash A.
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Skylaris, Chris Kriton
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Prentice, Joseph C.A., Aarons, Jolyon, Womack, James C., Allen, Alice E.A., Andrinopoulos, Lampros, Anton, Lucian, Bell, Robert A., Bhandari, Arihant, Bramley, Gabriel A., Charlton, Robert J., Clements, Rebecca J., Cole, Daniel J., Constantinescu, Gabriel, Corsetti, Fabiano, Dubois, Simon M.M., Duff, Kevin K.B., Escartín, José María, Greco, Andrea, Hill, Quintin, Lee, Louis P., Linscott, Edward, O'Regan, David D., Phipps, Maximillian J.S., Ratcliff, Laura E., Serrano, Álvaro Ruiz, Tait, Edward W., Teobaldi, Gilberto, Vitale, Valerio, Yeung, Nelson, Zuehlsdorff, Tim J., Dziedzic, Jacek, Haynes, Peter D., Hine, Nicholas D.M., Mostofi, Arash A., Payne, Mike C. and Skylaris, Chris Kriton (2020) The ONETEP linear-scaling density functional theory program. The Journal of Chemical Physics, 152 (17), [174111]. (doi:10.1063/5.0004445).

Record type: Article

Abstract

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the density matrix and the NGWFs are optimized with localization constraints. By taking advantage of localization, onetep is able to perform calculations including thousands of atoms with computational effort, which scales linearly with the number or atoms. The code has a large and diverse range of capabilities, explored in this paper, including different boundary conditions, various exchange-correlation functionals (with and without exact exchange), finite electronic temperature methods for metallic systems, methods for strongly correlated systems, molecular dynamics, vibrational calculations, time-dependent DFT, electronic transport, core loss spectroscopy, implicit solvation, quantum mechanical (QM)/molecular mechanical and QM-in-QM embedding, density of states calculations, distributed multipole analysis, and methods for partitioning charges and interactions between fragments. Calculations with onetep provide unique insights into large and complex systems that require an accurate atomic-level description, ranging from biomolecular to chemical, to materials, and to physical problems, as we show with a small selection of illustrative examples. onetep has always aimed to be at the cutting edge of method and software developments, and it serves as a platform for developing new methods of electronic structure simulation. We therefore conclude by describing some of the challenges and directions for its future developments and applications.

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More information

Accepted/In Press date: 2 April 2020
e-pub ahead of print date: 6 May 2020
Published date: 7 May 2020

Identifiers

Local EPrints ID: 441240
URI: http://eprints.soton.ac.uk/id/eprint/441240
ISSN: 0021-9606
PURE UUID: 1279c3b7-a265-4d1e-a9fc-c1d75f55d3f2
ORCID for James C. Womack: ORCID iD orcid.org/0000-0001-5497-4482
ORCID for Jacek Dziedzic: ORCID iD orcid.org/0000-0003-4786-372X
ORCID for Chris Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 05 Jun 2020 16:31
Last modified: 15 Sep 2021 01:56

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Contributors

Author: Joseph C.A. Prentice
Author: Jolyon Aarons
Author: James C. Womack ORCID iD
Author: Alice E.A. Allen
Author: Lampros Andrinopoulos
Author: Lucian Anton
Author: Robert A. Bell
Author: Arihant Bhandari
Author: Gabriel A. Bramley
Author: Robert J. Charlton
Author: Rebecca J. Clements
Author: Daniel J. Cole
Author: Gabriel Constantinescu
Author: Fabiano Corsetti
Author: Simon M.M. Dubois
Author: Kevin K.B. Duff
Author: José María Escartín
Author: Andrea Greco
Author: Quintin Hill
Author: Louis P. Lee
Author: Edward Linscott
Author: David D. O'Regan
Author: Maximillian J.S. Phipps
Author: Laura E. Ratcliff
Author: Álvaro Ruiz Serrano
Author: Edward W. Tait
Author: Gilberto Teobaldi
Author: Valerio Vitale
Author: Nelson Yeung
Author: Tim J. Zuehlsdorff
Author: Jacek Dziedzic ORCID iD
Author: Peter D. Haynes
Author: Nicholas D.M. Hine
Author: Arash A. Mostofi
Author: Mike C. Payne

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