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Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app.
Xing Wang1,2, Edan Bainglass1,2, Miki Bonacci1,2
1PSI Center for Scientific Computing, Theory and Data, Villigen PSI, Switzerland.
Npj Computational Materials
|February 9, 2026
Summary
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.
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.
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