Common workflows for computing material properties using different quantum engines

DOI

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.

Identifier
DOI https://doi.org/10.24435/materialscloud:2a-yh
Related Identifier https://arxiv.org/abs/2105.05063
Related Identifier https://doi.org/10.1038/s41524-021-00594-6
Related Identifier https://renkulab.io/projects/new?data=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
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:be-38
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1092
Provenance
Creator 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
Publisher Materials Cloud
Contributor Huber, Sebastiaan P.; Pizzi, Giovanni
Publication Year 2021
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/octet-stream; application/zip; text/markdown
Discipline Materials Science and Engineering