부산대학교 도서관

The prediction of material properties through electronic-structuresimulations based on density-functional theory has become routinely common,thanks, in part, to the steady increase in the number and robustness ofavailable simulation packages. This plurality of codes and methods aiming tosolve similar problems is both a boon and a burden. While providing greatopportunities for cross-verification, these packages adopt different methods,algorithms, and paradigms, making it challenging to choose, master, andefficiently use any one for a given task. Leveraging recent advances inmanaging reproducible scientific workflows, we demonstrate how developingcommon interfaces for workflows that automatically compute material propertiescan tackle the challenge mentioned above, greatly simplifying interoperabilityand cross-verification. We introduce design rules for reproducible and reusablecode-agnostic workflow interfaces to compute well-defined material properties,which we implement for eleven different quantum engines and use to computethree different material properties. Each implementation encodes carefullyselected simulation parameters and workflow logic, making the implementer'sexpertise of the quantum engine directly available to non-experts. Fullprovenance and reproducibility of the workflows is guaranteed through the useof the AiiDA infrastructure. All workflows are made available as open-sourceand come pre-installed with the Quantum Mobile virtual machine, making theiruse straightforward.