The ONETEP linear-scaling density functional theory program-Reference-Cited by-同舟云学术

The ONETEP linear-scaling density functional theory program

Published:2020-05-07 Issue:17 Volume:152 Page:174111
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Prentice Joseph C. A.¹²³⁴^ORCID,Aarons Jolyon⁵^ORCID,Womack James C.⁶⁷⁸^ORCID,Allen Alice E. A.⁹,Andrinopoulos Lampros²,Anton Lucian¹⁰,Bell Robert A.⁹¹¹,Bhandari Arihant⁶⁸,Bramley Gabriel A.⁶,Charlton Robert J.¹³^ORCID,Clements Rebecca J.⁶^ORCID,Cole Daniel J.¹²,Constantinescu Gabriel⁹,Corsetti Fabiano¹²³,Dubois Simon M.-M.¹³,Duff Kevin K. B.⁹¹⁴,Escartín José María⁹¹⁵^ORCID,Greco Andrea²,Hill Quintin⁶,Lee Louis P.⁹,Linscott Edward⁹¹⁶,O’Regan David D.¹⁷^ORCID,Phipps Maximillian J. S.⁶¹⁸,Ratcliff Laura E.¹³,Serrano Álvaro Ruiz⁶¹⁹,Tait Edward W.⁹,Teobaldi Gilberto⁶²⁰²¹²²^ORCID,Vitale Valerio¹³,Yeung Nelson⁵,Zuehlsdorff Tim J.²³^ORCID,Dziedzic Jacek⁶⁸²⁴^ORCID,Haynes Peter D.¹²³^ORCID,Hine Nicholas D. M.⁵^ORCID,Mostofi Arash A.¹²³^ORCID,Payne Mike C.⁹,Skylaris Chris-Kriton⁶⁸^ORCID

Affiliation:

1. Department of Materials, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom

2. Department of Physics, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom

3. Thomas Young Centre, Imperial College London, Exhibition Road, London SW7 2AZ, United Kingdom

4. Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom

5. Department of Physics, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom

6. School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, United Kingdom

7. School of Chemistry, University of Bristol, Cantock’s Close, Bristol BS8 1TS, United Kingdom

8. The Faraday Institution, Quad One, Becquerel Avenue, Harwell Campus, Didcot OX11 0RA, United Kingdom

9. TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom

10. UKAEA, Culham Science Centre, Abingdon OX14 3DB, United Kingdom

11. Mind Foundry Ltd., Oxford, United Kingdom

12. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom

13. Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Louvain-la-Neuve, Belgium

14. Enthought, 21 J. J. Thomson Avenue, Cambridge CB3 0FA, United Kingdom

15. Institut de Química Teòrica i Computacional, Universitat de Barcelona, Calle Martí i Franquès 1, 08028 Barcelona, Spain

16. Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

17. School of Physics, AMBER, and CRANN Institute, Trinity College Dublin, The University of Dublin, Dublin 2, Ireland

18. Capco, 77-79 Great Eastern Street, Hackney, London EC2A 3HU, United Kingdom

19. The Boston Consulting Group, Calle Alcalá 95, Madrid 28009, Spain

20. Scientific Computing Department, STFC-UKRI, Rutherford Appleton Laboratory, Didcot OX11 0QX, United Kingdom

21. Beijing Computational Science Research Centre, Beijing 100193, China

22. Stephenson Institute for Renewable Energy and Department of Chemistry, University of Liverpool, Liverpool L69 3BX, United Kingdom

23. Chemistry and Chemical Biology, University of California Merced, Merced, California 95343, USA

24. Faculty of Applied Physics and Mathematics, Gdańsk University of Technology, Narutowicza 11/12, 80-233 Gdańsk, Poland

Funder

ARCHER UK National Supercomputing Service

Faraday Institution

Royal Society

Science Foundation Ireland

Thomas Young Centre

St. Edmund Hall, University of Oxford

National University of Ireland

Engineering and Physical Sciences Research Council

Ministerio de Ciencia, Innovación y Universidades

Biotechnology and Biological Sciences Research Council

Pacific Northwest National Laboratory

Royal Irish Academy

Boehringer Ingelheim

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0004445

Reference283 articles.

1. Density-matrix electronic-structure method with linear system-size scaling

2. Nearsightedness of electronic matter

3. Exponential Localization of Wannier Functions in Insulators

4. Self-Consistent Pseudopotentials and Ultralocalized Functions for Energy Bands

5. Large scale electronic structure calculations

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