Common workflows for computing material properties using different quantum engines

Huber, Sebastiaan P.; Bosoni, Emanuele; Bercx, Marnik; Bröder, Jens; Degomme, Augustin; Dikan, Vladimir; Eimre, Kristjan; Flage-Larsen, Espen; Garcia, Alberto; Genovese, Luigi; Gresch, Dominik; Johnston, Conrad; Petretto, Guido; Poncé, Samuel; Rignanese, Gian-Marco; Sewell, Christopher J.; Smit, Berend; Tseplyaev, Vasily; Uhrin, Martin; Wortmann, Daniel; Yakutovich, Aliaksandr V.; Zadoks, Austin; Zarabadi-Poor, Pezhman; Zhu, Bonan; Marzari, Nicola; Pizzi, Giovanni

doi:10.1038/s41524-021-00594-6

Title: Common workflows for computing material properties using different quantum engines

Journal Article · 18 August 2021 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-021-00594-6 · OSTI ID:1817312

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Ecole Polytechnique Federale Lausanne (Switzerland). National Centre for Computational Design and Discovery of Novel Materials (MARVEL)
Inst. de Ciencia de Materials de Barcelona (ICMAB-CSIC), Bellaterra (Spain)
Forschungszentrum Juelich (Germany). Peter Gruenberg Inst., Inst. for Advanced Simulation; RWTH Aachen Univ. (Germany)
Univ. Grenoble-Alpes, Grenoble (France). CEA, IRIG-MEM-L_Sim
Swiss Federal Laboratories for Materials Science and Technology (Empa), Dübendorf, (Switzerland). Nanotech@surfaces Lab.
SINTEF Industry, Oslo (Norway); Univ. of Oslo (Norway)
Univ. of California, Santa Barbara, CA (United States). Microsoft Station Q
Queen's Univ. Belfast (United Kingdom)
Universite Catholique de Louvain, Louvain-la-Neuve (Belgium). Inst. de la Matiere Condensee et des Nanosciences (IMCN)
Ecole Polytechnique Federale Lausanne (Switzerland). Inst. des sciences et ingenierie chimiques (ISIC), Lab. of Molecular Simulation (LSMO)
Forschungszentrum Juelich (Germany). Peter Gruenberg Inst., Inst. for Advanced Simulation
Ecole Polytechnique Federale Lausanne (Switzerland). National Centre for Computational Design and Discovery of Novel Materials (MARVEL); Ecole Polytechnique Federale Lausanne (Switzerland). Inst. des sciences et ingenierie chimiques (ISIC), Lab. of Molecular Simulation (LSMO)
Univ. of Bath (United Kingdom); The Faraday Inst. Didcot (United Kingdom)
The Faraday Inst. Didcot (United Kingdom); Univ. College London (United Kingdom)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: Faraday Institution; MCIU; MICINN; Swiss National Science Foundation (SNSF) European Research Council (ERC); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1817312

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 7; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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