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Common workflows for computing material properties using different quantum engines

Sebastiaan P. Huber1*, Emanuele Bosoni2, Marnik Bercx1, Jens Bröder3,4, Augustin Degomme5, Vladimir Dikan2, Kristjan Eimre6, Espen Flage-Larsen7,8, Alberto Garcia2, Luigi Genovese5, Dominik Gresch9, Conrad Johnston10, Guido Petretto11, Samuel Poncé1, Gian-Marco Rignanese11, Christopher J. Sewell1, Berend Smit12, Vasily Tseplyaev3,4, Martin Uhrin1, Daniel Wortmann3, Aliaksandr V. Yakutovich12,1, Austin Zadoks1, Pezhman Zarabadi-Poor13,14, Bonan Zhu15,14, Nicola Marzari1, Giovanni Pizzi1*

1 Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Institut de Ciència de Materials de Barcelona, ICMAB-CSIC, Campus UAB, 08193 Bellaterra, Spain

3 Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany

4 Department of Physics, RWTH Aachen University, D-52056, Aachen, Germany

5 Univ. Grenoble-Alpes, CEA, IRIG-MEM-L_Sim, 38000 Grenoble, France

6 nanotech@surfaces laboratory, Swiss Federal Laboratories for Materials Science and Technology (Empa), CH-8600 Dübendorf, Switzerland

7 SINTEF Industry, Materials Physics, Oslo, Norway

8 University of Oslo, Department of Physics, Norway

9 Microsoft Station Q, University of California, Santa Barbara, California, 93106-6105, USA

10 Atomistic Simulation Centre, School of Mathematics and Physics, Queen’s University Belfast, United Kingdom

11 UCLouvain, Institut de la Matière Condensée et des Nanosciences (IMCN), Chemin des Étoiles 8, Louvain-la-Neuve 1348, Belgium

12 Laboratory of Molecular Simulation (LSMO), Institut des sciences et ingénierie chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) Valais, CH-1951, Sion, Switzerland

13 Department of Chemistry, Claverton Down, University of Bath, BA2 7AY, Bath, United Kingdom

14 The Faraday Institution, Didcot OX11 0RA, United Kingdom

15 Department of Chemistry, University College London, 20 Gordon St, Bloomsbury, London WC1H 0AJ, United Kingdom

* Corresponding authors emails: mail@sphuber.net, giovanni.pizzi@epfl.ch
DOI10.24435/materialscloud:nz-01 [version v1]

Publication date: May 11, 2021

How to cite this record

Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx, Jens Bröder, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Alberto Garcia, Luigi Genovese, Dominik Gresch, Conrad Johnston, Guido Petretto, Samuel Poncé, Gian-Marco Rignanese, Christopher J. Sewell, Berend Smit, Vasily Tseplyaev, Martin Uhrin, Daniel Wortmann, Aliaksandr V. Yakutovich, Austin Zadoks, Pezhman Zarabadi-Poor, Bonan Zhu, Nicola Marzari, Giovanni Pizzi, Common workflows for computing material properties using different quantum engines, Materials Cloud Archive 2021.73 (2021), doi: 10.24435/materialscloud:nz-01.


The prediction of material properties through electronic-structure simulations 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 aiming to solve similar problems 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 any one for a given task. Leveraging recent advances in managing reproducible scientific workflows, we demonstrate how developing common interfaces for workflows that automatically compute material properties can tackle the challenge mentioned above, greatly simplifying interoperability and cross-verification. We introduce design rules for reproducible and reusable code-agnostic workflow interfaces to compute well-defined material properties, which we implement for eleven different quantum engines and use to compute three different 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. Full provenance and reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure. All workflows are made available as open-source and come pre-installed with the Quantum Mobile virtual machine, making their use straightforward. This entry contains all data and scripts to reproduce the figures of the corresponding scientific paper.

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DFT workflows automated AiiDA common interfaces verification MARVEL/OSP MaX SNSF H2020 Intersect

Version history:

2021.73 (version v1) [This version] May 11, 2021 DOI10.24435/materialscloud:nz-01