GPAW: An open Python package for electronic structure calculations-Reference-Cited by-同舟云学术

GPAW: An open Python package for electronic structure calculations

Published:2024-03-07 Issue:9 Volume:160 Page:
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:

Author:

Mortensen Jens Jørgen¹^ORCID,Larsen Ask Hjorth¹^ORCID,Kuisma Mikael¹^ORCID,Ivanov Aleksei V.²^ORCID,Taghizadeh Alireza¹^ORCID,Peterson Andrew³^ORCID,Haldar Anubhab⁴^ORCID,Dohn Asmus Ougaard⁵⁶^ORCID,Schäfer Christian⁷^ORCID,Jónsson Elvar Örn⁸,Hermes Eric D.⁹^ORCID,Nilsson Fredrik Andreas¹^ORCID,Kastlunger Georg¹⁰^ORCID,Levi Gianluca⁸^ORCID,Jónsson Hannes⁸^ORCID,Häkkinen Hannu¹¹^ORCID,Fojt Jakub⁷^ORCID,Kangsabanik Jiban¹^ORCID,Sødequist Joachim¹^ORCID,Lehtomäki Jouko¹²,Heske Julian¹^ORCID,Enkovaara Jussi¹³^ORCID,Winther Kirsten Trøstrup¹⁴^ORCID,Dulak Marcin¹^ORCID,Melander Marko M.¹⁵^ORCID,Ovesen Martin¹^ORCID,Louhivuori Martti¹³^ORCID,Walter Michael¹⁶^ORCID,Gjerding Morten¹^ORCID,Lopez-Acevedo Olga¹⁷^ORCID,Erhart Paul⁷^ORCID,Warmbier Robert¹⁸^ORCID,Würdemann Rolf¹⁹^ORCID,Kaappa Sami²⁰^ORCID,Latini Simone²¹,Boland Tara Maria¹^ORCID,Bligaard Thomas²²,Skovhus Thorbjørn¹^ORCID,Susi Toma²³^ORCID,Maxson Tristan²⁴^ORCID,Rossi Tuomas¹³^ORCID,Chen Xi²⁵^ORCID,Schmerwitz Yorick Leonard A.⁸^ORCID,Schiøtz Jakob¹^ORCID,Olsen Thomas¹^ORCID,Jacobsen Karsten Wedel¹^ORCID,Thygesen Kristian Sommer¹^ORCID

Affiliation:

1. CAMD, Department of Physics, Technical University of Denmark 1 , 2800 Kgs. Lyngby, Denmark

2. Riverlane Ltd. 2 , St Andrews House, 59 St Andrews Street, Cambridge CB2 3BZ, United Kingdom

3. School of Engineering, Brown University 3 , Providence, Rhode Island 02912, USA

4. Department of Electrical and Computer Engineering, Boston University 4 , Boston, Massachusetts 02215, USA

5. Department of Physics, Technical University of Denmark 5 , 2800 Lyngby, Denmark and , Reykjavík 107, Iceland

6. Science Institute and Faculty of Physical Sciences, VR-III, University of Iceland 5 , 2800 Lyngby, Denmark and , Reykjavík 107, Iceland

7. Department of Physics, Chalmers University of Technology 6 , SE-412 96 Gothenburg, Sweden

8. Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III 7 , 107 Reykjavík, Iceland

9. Quantum-Si 8 , 29 Business Park Drive, Branford, Connecticut 06405, USA

10. CatTheory, Department of Physics, Technical University of Denmark 9 , 2800 Kgs. Lyngby, Denmark

11. Departments of Physics and Chemistry, Nanoscience Center, University of Jyväskylä 10 , FI-40014 Jyväskylä, Finland

12. Department of Applied Physics, Aalto University 11 , P.O. Box 11100, 00076 Aalto, Finland

13. CSC–IT Center for Science Ltd. 12 , P.O. Box 405, FI-02101 Espoo, Finland

14. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory 13 , Menlo Park, California 94025, USA

15. Department of Chemistry, Nanoscience Center, University of Jyväskylä 14 , FI-40014 Jyväskylä, Finland

16. FIT Freiburg Centre for Interactive Materials and Bioinspired Technologies, University of Freiburg 15 , Georges-Köhler-Allee 105, 79110 Freiburg, Germany

17. Biophysics of Tropical Diseases, Max Planck Tandem Group, University of Antioquia UdeA 16 , 050010 Medellin, Colombia

18. School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand 17 , 1 Jan Smuts Avenue, 2001 Johannesburg, South Africa

19. Freiburger Materialforschungszentrum, Universität Freiburg 18 , Stefan-Meier-Straße 21, D-79104 Freiburg, Germany

20. Computational Physics Laboratory, Tampere University 19 , P.O. Box 692, FI-33014 Tampere, Finland

21. Nanomade, Department of Physics, Technical University of Denmark 20 , 2800 Kgs. Lyngby, Denmark

22. Department of Energy Conversion and Storage, Technical University of Denmark 21 , DK-2800 Lyngby, Denmark

23. Faculty of Physics, University of Vienna 22 , Boltzmanngasse 5, 1090 Vienna, Austria

24. Department of Chemical and Biological Engineering, The University of Alabama 23 , Tuscaloosa, Alabama 35487, USA

25. School of Physical Science and Technology, Lanzhou University 24 , Lanzhou, Gansu 730000, China

Abstract

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe–Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn–Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

Funder

HORIZON EUROPE European Research Council

Villum Fonden

Icelandic Research Fund

HORIZON EUROPE Marie Sklodowska-Curie Actions

Academy of Finland

Danmarks Grundforskningsfond

Teknologi og Produktion, Det Frie Forskningsråd

Swedish Research Council

Ministerio de Ciencia, Tecnología e Innovación

Office of Science

Knut och Alice Wallenbergs Stiftelse