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<p>Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software installation, input preparation, high-performance computing setup, and output analysis. To overcome these barriers, we introduce the Quantum ESPRESSO app, an intuitive, web-based platform built on AiiDAlab that integrates user-friendly graphical interfaces with automated DFT workflows. The app employs a modular Input-Process-Output model and a plugin-based architecture, providing predefined computational protocols, automated error handling, and interactive results visualization. We demonstrate the app’s capabilities through plugins for electronic band structures, projected density of states, phonon, infrared/Raman, X-ray and muon spectroscopies, Hubbard parameters (DFT+<i>U</i>+<i>V</i>), Wannier functions, and post-processing tools. By extending the FAIR principles to simulations, workflows, and analyses, the app enhances the accessibility and reproducibility of advanced DFT calculations and provides a general template to interface with other first-principles calculation codes.</p>

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Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年2月3日

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  • Xing Wang,
  • Edan Bainglass,
  • Miki Bonacci,
  • Andres Ortega-Guerrero,
  • Lorenzo Bastonero,
  • Marnik Bercx,
  • Pietro Bonfà,
  • Roberto De Renzi,
  • Dou Du,
  • Peter N. O. Gillespie,
  • Michael A. Hernández-Bertrán,
  • Daniel Hollas,
  • Sebastiaan P. Huber,
  • Elisa Molinari,
  • Ifeanyi J. Onuorah,
  • Nataliya Paulish,
  • Deborah Prezzi,
  • Junfeng Qiao,
  • Timo Reents,
  • Christopher J. Sewell,
  • Iurii Timrov,
  • Aliaksandr V. Yakutovich,
  • Jusong Yu,
  • Nicola Marzari,
  • Carlo A. Pignedoli,
  • Giovanni Pizzi

摘要

Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software installation, input preparation, high-performance computing setup, and output analysis. To overcome these barriers, we introduce the Quantum ESPRESSO app, an intuitive, web-based platform built on AiiDAlab that integrates user-friendly graphical interfaces with automated DFT workflows. The app employs a modular Input-Process-Output model and a plugin-based architecture, providing predefined computational protocols, automated error handling, and interactive results visualization. We demonstrate the app’s capabilities through plugins for electronic band structures, projected density of states, phonon, infrared/Raman, X-ray and muon spectroscopies, Hubbard parameters (DFT+U+V), Wannier functions, and post-processing tools. By extending the FAIR principles to simulations, workflows, and analyses, the app enhances the accessibility and reproducibility of advanced DFT calculations and provides a general template to interface with other first-principles calculation codes.