The ONETEP linear-scaling density functional theory program - Publication - Bridge of Knowledge


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 (planewave) 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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Authors (36)

  • Photo of  Joseph C. A. Prentice

    Joseph C. A. Prentice

  • Photo of  Jolyon Aarons

    Jolyon Aarons

  • Photo of  James C. Womack

    James C. Womack

  • Photo of  Alice E. A. Allen

    Alice E. A. Allen

  • Photo of  Lampros Andrinopoulos

    Lampros Andrinopoulos

  • Photo of  Lucian Anton

    Lucian Anton

  • Photo of  Robert A. Bell

    Robert A. Bell

  • Photo of  Arihant Bhandari

    Arihant Bhandari

  • Photo of  Gabriel A. Bramley

    Gabriel A. Bramley

  • Photo of  Robert J. Charlton

    Robert J. Charlton

  • Photo of  Rebecca J. Clements

    Rebecca J. Clements

  • Photo of  Daniel J. Cole

    Daniel J. Cole

  • Photo of  Gabriel Constantinescu

    Gabriel Constantinescu

  • Photo of  Fabiano Corsetti

    Fabiano Corsetti

  • Photo of  Simon Dubois

    Simon Dubois

  • Photo of  Kevin K. B. Duff

    Kevin K. B. Duff

  • Photo of  José María Escartín

    José María Escartín

  • Photo of  Andrea Greco

    Andrea Greco

  • Photo of  Quintin Hill

    Quintin Hill

  • Photo of  Louis P. Lee

    Louis P. Lee

  • Photo of  Edward Linscott

    Edward Linscott

  • Photo of  David D. O’Regan

    David D. O’Regan

  • Photo of  Maximillian J. S. Phipps

    Maximillian J. S. Phipps

  • Photo of  Laura Ratcliff

    Laura Ratcliff

  • Photo of  Álvaro Ruiz Serrano

    Álvaro Ruiz Serrano

  • Photo of  Edward W. Tait

    Edward W. Tait

  • Photo of  Gilberto Teobaldi

    Gilberto Teobaldi

  • Photo of  Valerio Vitale

    Valerio Vitale

  • Photo of  Nelson Yeung

    Nelson Yeung

  • Photo of  Tim J. Zuehlsdorff

    Tim J. Zuehlsdorff

  • Photo of  Peter Haynes

    Peter Haynes

  • Photo of  Nicholas Hine

    Nicholas Hine

  • Photo of  Arash Mostofi

    Arash Mostofi

  • Photo of  Mike Payne

    Mike Payne

  • Photo of  Chris-Kriton Skylaris

    Chris-Kriton Skylaris



artykuły w czasopismach
Published in:
JOURNAL OF CHEMICAL PHYSICS no. 152, pages 174111 - 174111,
ISSN: 0021-9606
Publication year:
Bibliographic description:
Prentice J., Aarons J., Womack J., Allen A., Andrinopoulos L., Anton L., Bell R., Bhandari A., Bramley G., Charlton R., Clements R., Cole D., Constantinescu G., Corsetti F., Dubois S., Duff K., Escartín J., Greco A., Hill Q., Lee L., Linscott E., O’regan D., Phipps M., Ratcliff L., Serrano Á., Tait E., Teobaldi G., Vitale V., Yeung N., Zuehlsdorff T., Dziedzic J., Haynes P., Hine N., Mostofi A., Payne M., Skylaris C.: The ONETEP linear-scaling density functional theory program// JOURNAL OF CHEMICAL PHYSICS -Vol. 152,iss. 17 (2020), s.174111-174111
Digital Object Identifier (open in new tab) 10.1063/5.0004445
Verified by:
Gdańsk University of Technology

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