Common workflows for computing material properties using different quantum engines

TL;DR

This paper introduces standardized, reproducible workflows for computing material properties across various quantum simulation engines, enhancing interoperability, verification, and ease of use in electronic-structure calculations.

Contribution

It develops common, code-agnostic workflow interfaces for multiple quantum engines, simplifying cross-verification and reproducibility of material property simulations.

Findings

Successfully implemented workflows for eleven quantum engines.

Computed three different material properties with guaranteed reproducibility.

Enhanced interoperability and ease of use for electronic-structure simulations.

Abstract

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.