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| मुख्य लेखकों: | , , , , , , , , , , , , , , , , , , , , , , , , , |
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| स्वरूप: | Preprint |
| प्रकाशित: |
2025
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| विषय: | |
| ऑनलाइन पहुंच: | https://arxiv.org/abs/2507.19670 |
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| _version_ | 1866910054367625216 |
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| author | Wang, Xing Bainglass, Edan Bonacci, Miki Ortega-Guerrero, Andres Bastonero, Lorenzo Bercx, Marnik Bonfà, Pietro De Renzi, Roberto Du, Dou Gillespie, Peter N. O. Hernández-Bertrán, Michael A. Hollas, Daniel Huber, Sebastiaan P. Molinari, Elisa Onuorah, Ifeanyi J. Paulish, Nataliya Prezzi, Deborah Qiao, Junfeng Reents, Timo Sewell, Christopher J. Timrov, Iurii Yakutovich, Aliaksandr V. Yu, Jusong Marzari, Nicola Pignedoli, Carlo A. Pizzi, Giovanni |
| author_facet | Wang, Xing Bainglass, Edan Bonacci, Miki Ortega-Guerrero, Andres Bastonero, Lorenzo Bercx, Marnik Bonfà, Pietro De Renzi, Roberto Du, Dou Gillespie, Peter N. O. Hernández-Bertrán, Michael A. Hollas, Daniel Huber, Sebastiaan P. Molinari, Elisa Onuorah, Ifeanyi J. Paulish, Nataliya Prezzi, Deborah Qiao, Junfeng Reents, Timo Sewell, Christopher J. Timrov, Iurii Yakutovich, Aliaksandr V. Yu, Jusong Marzari, Nicola Pignedoli, Carlo A. Pizzi, Giovanni |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_19670 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app Wang, Xing Bainglass, Edan Bonacci, Miki Ortega-Guerrero, Andres Bastonero, Lorenzo Bercx, Marnik Bonfà, Pietro De Renzi, Roberto Du, Dou Gillespie, Peter N. O. Hernández-Bertrán, Michael A. Hollas, Daniel Huber, Sebastiaan P. Molinari, Elisa Onuorah, Ifeanyi J. Paulish, Nataliya Prezzi, Deborah Qiao, Junfeng Reents, Timo Sewell, Christopher J. Timrov, Iurii Yakutovich, Aliaksandr V. Yu, Jusong Marzari, Nicola Pignedoli, Carlo A. Pizzi, Giovanni Materials Science 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. |
| title | Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app |
| topic | Materials Science |
| url | https://arxiv.org/abs/2507.19670 |