Common workflows for computing material properties using different quantum engines
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.
Cite
@article{arxiv.2105.05063,
title = {Common workflows for computing material properties using different quantum engines},
author = {Sebastiaan P. Huber and Emanuele Bosoni and Marnik Bercx and Jens Bröder and Augustin Degomme and Vladimir Dikan and Kristjan Eimre and Espen Flage-Larsen and Alberto Garcia and Luigi Genovese and Dominik Gresch and Conrad Johnston and Guido Petretto and Samuel Poncé and Gian-Marco Rignanese and Christopher J. Sewell and Berend Smit and Vasily Tseplyaev and Martin Uhrin and Daniel Wortmann and Aliaksandr V. Yakutovich and Austin Zadoks and Pezhman Zarabadi-Poor and Bonan Zhu and Nicola Marzari and Giovanni Pizzi},
journal= {arXiv preprint arXiv:2105.05063},
year = {2021}
}