Common workflows for computing material properties using different quantum engines

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

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number136
Journalnpj Computational Materials
Volume7
Issue number1
Early online date19 Aug 2021
DOIs
Publication statusE-pub ahead of print - 19 Aug 2021

ASJC Scopus subject areas

  • Modelling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

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