DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Author:

Hourahine B.1ORCID,Aradi B.2ORCID,Blum V.3ORCID,Bonafé F.4ORCID,Buccheri A.5ORCID,Camacho C.6ORCID,Cevallos C.6ORCID,Deshaye M. Y.7,Dumitrică T.8ORCID,Dominguez A.29,Ehlert S.10ORCID,Elstner M.11,van der Heide T.2,Hermann J.12ORCID,Irle S.13ORCID,Kranz J. J.11,Köhler C.2,Kowalczyk T.7ORCID,Kubař T.11ORCID,Lee I. S.14,Lutsker V.15,Maurer R. J.16ORCID,Min S. K.14ORCID,Mitchell I.17ORCID,Negre C.18,Niehaus T. A.19ORCID,Niklasson A. M. N.18ORCID,Page A. J.20ORCID,Pecchia A.21ORCID,Penazzi G.2ORCID,Persson M. P.22ORCID,Řezáč J.23ORCID,Sánchez C. G.24ORCID,Sternberg M.25,Stöhr M.26ORCID,Stuckenberg F.2,Tkatchenko A.26,Yu V. W.-z.3,Frauenheim T.29

Affiliation:

1. SUPA, Department of Physics, The University of Strathclyde, Glasgow G4 0NG, United Kingdom

2. Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany

3. Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA

4. Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany

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

6. School of Chemistry, University of Costa Rica, San José 11501-2060, Costa Rica

7. Department of Chemistry and Advanced Materials Science and Engineering Center, Western Washington University, Bellingham, Washington 98225, USA

8. Department of Mechanical Engineering, University of Minnesota, Minneapolis, Minnesota 55455, USA

9. Computational Science Research Center (CSRC) Beijing and Computational Science Applied Research (CSAR) Institute Shenzhen, Shenzhen, China

10. University of Bonn, Bonn, Germany

11. Institute of Physical Chemistry, Karlsruhe Institute of Technology, Karlsruhe, Germany

12. Freie Universität Berlin, Berlin, Germany

13. Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

14. Department of Chemistry, Ulsan National Institute of Science and Technology, Ulsan, South Korea

15. Institut I – Theoretische Physik, University of Regensburg, Regensburg, Germany

16. Department of Chemistry, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom

17. Center for Multidimensional Carbon Materials, Institute for Basic Science (IBS), Ulsan 44919, South Korea

18. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA

19. Université de Lyon, Université Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, F-69622 Villeurbanne, France

20. School of Environmental and Life Sciences, University of Newcastle, Callaghan, Australia

21. CNR-ISMN, Via Salaria km 29.300, 00015 Monterotondo Stazione, Rome, Italy

22. Dassault Systemes, Cambridge, United Kingdom

23. Institute of Organic Chemistry and Biochemistry AS CR, Prague, Czech Republic

24. Instituto Interdisciplinario de Ciencias Básicas, Universidad Nacional de Cuyo, CONICET, Facultad de Ciencias Exactas y Naturales, Mendoza, Argentina

25. Argonne National Laboratory, Lemont, Illinois 60439, USA

26. Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg

Funder

Vice Rectory for Research of the University of Costa Rica

National Science Foundation RUI Award

CAREER Award

National Science Foundation

UKRI Future Leaders Fellowship

Exascale Computing Project

Laboratoire d’Excellence iMUST

Fond National de la Recherche, Luxembourg

European Research Council

Engineering and Physical Sciences Research Council

U.S. Department of Energy Office of Basic Energy Sciences

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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