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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app.

Xing Wang1,2, Edan Bainglass1,2, Miki Bonacci1,2

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This study introduces the Quantum ESPRESSO app, a web-based platform simplifying density functional theory (DFT) calculations for materials science. It overcomes common barriers, enhancing accessibility and reproducibility of advanced computational methods.

Keywords:
Materials sciencePhysics

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Area of Science:

  • Computational Materials Science
  • Quantum Mechanics
  • Software Engineering

Background:

  • Density functional theory (DFT) is powerful but underutilized in materials science due to complex setup and analysis.
  • Existing DFT codes present challenges in installation, input preparation, and high-performance computing (HPC) integration.
  • Limited accessibility hinders broader adoption of advanced computational materials science techniques.

Purpose of the Study:

  • To develop an intuitive, web-based platform that simplifies the use of DFT.
  • To overcome common barriers hindering the adoption of DFT by the materials science community.
  • To enhance the accessibility and reproducibility of advanced DFT calculations.

Main Methods:

  • Introduction of the Quantum ESPRESSO app, built on the AiiDAlab platform.
  • Implementation of a modular Input-Process-Output (IPO) model and a plugin-based architecture.
  • Development of user-friendly graphical interfaces for automated DFT workflows and results visualization.

Main Results:

  • The app provides predefined computational protocols and automated error handling.
  • Plugins enable calculations for electronic band structures, density of states, phonon, spectroscopies, and DFT+U+V.
  • Interactive visualization tools enhance the analysis of simulation results.

Conclusions:

  • The Quantum ESPRESSO app significantly lowers the barrier to entry for advanced DFT calculations.
  • It promotes FAIR (Findable, Accessible, Interoperable, Reusable) principles for simulations, workflows, and analyses.
  • The platform serves as a general template for integrating other first-principles calculation codes.