TBHubbard: tight-binding and extended Hubbard model database for metal-organic frameworks
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arXiv
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| Autori principali: | , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866909899618779136 |
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| author | Carvalho, Pamela C. Zipoli, Federico Duriez, Alan C. Barroca, Marco Antonio Ferreira, Rodrigo Neumann Barros Jones, Barbara Wunsch, Benjamin Steiner, Mathias |
| author_facet | Carvalho, Pamela C. Zipoli, Federico Duriez, Alan C. Barroca, Marco Antonio Ferreira, Rodrigo Neumann Barros Jones, Barbara Wunsch, Benjamin Steiner, Mathias |
| contents | Metal-organic frameworks (MOFs) are porous materials composed of metal ions and organic linkers. Due to their chemical diversity, MOFs can support a broad range of applications in chemical separations. However, the vast amount of structural compositions encoded in crystallographic information files complicates application-oriented, computational screening and design. The existing crystallographic data, therefore, requires augmentation by simulated data so that suitable descriptors for machine-learning and quantum computing tasks become available. Here, we provide extensive simulation data augmentation for MOFs within the QMOF database. We have applied a tight-binding, lattice Hamiltonian and density functional theory to MOFs for performing electronic structure calculations. Specifically, we provide a tight-binding representation of 10,000 MOFs, and an Extended Hubbard model representation for a sub-set of 240 MOFs containing transition metals, where intra-site U and inter-site V parameters are computed self-consistently. The data supports computational workflows for identifying structure-property correlations that are needed for inverse material design. For validation and reuse, we have made the data available at https://dataverse.harvard.edu/dataverse/tbhubbard/. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_12554 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | TBHubbard: tight-binding and extended Hubbard model database for metal-organic frameworks Carvalho, Pamela C. Zipoli, Federico Duriez, Alan C. Barroca, Marco Antonio Ferreira, Rodrigo Neumann Barros Jones, Barbara Wunsch, Benjamin Steiner, Mathias Materials Science Strongly Correlated Electrons Computational Physics Metal-organic frameworks (MOFs) are porous materials composed of metal ions and organic linkers. Due to their chemical diversity, MOFs can support a broad range of applications in chemical separations. However, the vast amount of structural compositions encoded in crystallographic information files complicates application-oriented, computational screening and design. The existing crystallographic data, therefore, requires augmentation by simulated data so that suitable descriptors for machine-learning and quantum computing tasks become available. Here, we provide extensive simulation data augmentation for MOFs within the QMOF database. We have applied a tight-binding, lattice Hamiltonian and density functional theory to MOFs for performing electronic structure calculations. Specifically, we provide a tight-binding representation of 10,000 MOFs, and an Extended Hubbard model representation for a sub-set of 240 MOFs containing transition metals, where intra-site U and inter-site V parameters are computed self-consistently. The data supports computational workflows for identifying structure-property correlations that are needed for inverse material design. For validation and reuse, we have made the data available at https://dataverse.harvard.edu/dataverse/tbhubbard/. |
| title | TBHubbard: tight-binding and extended Hubbard model database for metal-organic frameworks |
| topic | Materials Science Strongly Correlated Electrons Computational Physics |
| url | https://arxiv.org/abs/2503.12554 |