Common workflows for computing material properties using different quantum engines

npj Computational Materials, vol. 7

Abstract

Abstract The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon and a burden. While providing great opportunities for cross-verification, these packages adopt different methods, algorithms, and paradigms, making it challenging to choose, master, and efficiently use them. We demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and cross-verification. We introduce design rules for reusable, code-agnostic, workflow interfaces to compute well-defined material properties, which we implement for eleven quantum engines and use to compute various material properties. Each implementation encodes carefully selected simulation parameters and workflow logic, making the implementer’s expertise of the quantum engine directly available to non-experts. All workflows are made available as open-source and full reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure.

Authors 25

1. Sebastiaan P. Huber corresponding

   École Polytechnique Fédérale de Lausanne

   Affiliation as printed

   Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

   Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

2. Emanuele Bosoni

   Institut de Ciència de Materials de Barcelona

   Affiliation as printed

   Institut de Ciència de Materials de Barcelona, ICMAB-CSIC, Bellaterra, Spain

   Institut de Ciència de Materials de Barcelona (ICMAB), CSIC, Bellaterra, Spain

3. Marnik Bercx

   École Polytechnique Fédérale de Lausanne

   Affiliation as printed

   Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

   Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

4. Augustin Degomme

   Commissariat à l'Énergie Atomique et aux Énergies Alternatives · CEA Grenoble · Institut de Recherche Interdisciplinaire de Grenoble

   Affiliation as printed

   CEA, IRIG-MEM-L_Sim, Univ. Grenoble-Alpes, Grenoble, France

5. Vladimir Dikan

   Institut de Ciència de Materials de Barcelona

   Affiliation as printed

   Institut de Ciència de Materials de Barcelona, ICMAB-CSIC, Bellaterra, Spain

   Institut de Ciència de Materials de Barcelona (ICMAB), CSIC, Bellaterra, Spain

6. Kristjan Eimre

   Swiss Federal Laboratories for Materials Science and Technology

   Affiliation as printed

   Nanotech@surfaces Laboratory, Swiss Federal Laboratories for Materials Science and Technology (Empa), Dübendorf, Switzerland

7. Espen Flage−Larsen

   University of Oslo · SINTEF Industry

   Affiliation as printed

   Department of Physics, University of Oslo, Oslo, Norway

   SINTEF Industry, Materials Physics, Oslo, Norway

8. Alberto Garcı́a

   Institut de Ciència de Materials de Barcelona

   Affiliation as printed

   Institut de Ciència de Materials de Barcelona, ICMAB-CSIC, Bellaterra, Spain

   Institut de Ciència de Materials de Barcelona (ICMAB), CSIC, Bellaterra, Spain

9. Luigi Genovese

   Commissariat à l'Énergie Atomique et aux Énergies Alternatives · CEA Grenoble · Institut de Recherche Interdisciplinaire de Grenoble

   Affiliation as printed

   CEA, IRIG-MEM-L_Sim, Univ. Grenoble-Alpes, Grenoble, France

10. Dominik Gresch

    University of California, Santa Barbara

    Affiliation as printed

    Microsoft Station Q, University of California, Santa Barbara, CA, USA

    Microsoft Station Q, University of California, Santa Barbara, USA

11. Conrad S.N. Johnston

    Queen's University Belfast

    Affiliation as printed

    Atomistic Simulation Centre, School of Mathematics and Physics, Queen’s University Belfast, Belfast, UK

    Atomistic Simulation Centre School of Mathematics and Physics, Queen’s University Belfast, Belfast, UK

12. Guido Petretto

    UCLouvain

    Affiliation as printed

    UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Louvain-la-Neuve, Belgium

13. Samuel Poncé

    École Polytechnique Fédérale de Lausanne

    Affiliation as printed

    Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

14. Gian‐Marco Rignanese

    UCLouvain

    Affiliation as printed

    UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Louvain-la-Neuve, Belgium

15. Christopher J. Sewell

    École Polytechnique Fédérale de Lausanne

    Affiliation as printed

    Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

16. Berend Smit

    École Polytechnique Fédérale de Lausanne

    Affiliation as printed

    Laboratory of Molecular Simulation (LSMO), Institut des sciences et ingénierie chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) Valais, Sion, Switzerland

17. Vasily Tseplyaev Aachen Department of Physics

    Forschungszentrum Jülich · RWTH Aachen University

    Affiliation as printed

    Department of Physics, RWTH Aachen University, Aachen, Germany

    Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, Jülich, Germany

18. Martin Uhrin

    École Polytechnique Fédérale de Lausanne

    Affiliation as printed

    Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

19. Daniel Wortmann

    Forschungszentrum Jülich

    Affiliation as printed

    Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, Jülich, Germany

20. Aliaksandr V. Yakutovich

    École Polytechnique Fédérale de Lausanne

    Affiliation as printed

    Laboratory of Molecular Simulation (LSMO), Institut des sciences et ingénierie chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) Valais, Sion, Switzerland

    Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

21. Austin Zadoks

    École Polytechnique Fédérale de Lausanne

    Affiliation as printed

    Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

22. Pezhman Zarabadi–Poor

    The Faraday Institution · University of Bath

    Affiliation as printed

    Department of Chemistry, Claverton Down, University of Bath, Bath, UK

    The Faraday Institution, Didcot, UK

23. Bonan Zhu

    The Faraday Institution · University College London

    Affiliation as printed

    Department of Chemistry, University College London, London, UK

    The Faraday Institution, Didcot, UK

24. Nicola Marzari

    École Polytechnique Fédérale de Lausanne

    Affiliation as printed

    Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

25. Giovanni Pizzi corresponding

    École Polytechnique Fédérale de Lausanne

    Affiliation as printed

    Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland