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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2605.00802 |
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| _version_ | 1866917460168409088 |
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| author | Goldman, Nir Samtsevych, Artem Panosetti, Chiara |
| author_facet | Goldman, Nir Samtsevych, Artem Panosetti, Chiara |
| contents | We have developed Density Functional Tight Binding (DFTB) models for cerium that accurately predict both the electronic band structure and energetic ordering of different allotropes. We show that global optimization of the electronic confining potentials minimize the errors in the predicted Kohn-Sham energies while facilitating determination of a many-body repulsive energy. Our results illustrate the ability of DFTB to accurately reproduce complex f-electron interactions for multiple phases while leveraging minimal Density Functional Theory data. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_00802 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Determination of Density Functional Tight Binding Models for Cerium Allotropes Goldman, Nir Samtsevych, Artem Panosetti, Chiara Materials Science We have developed Density Functional Tight Binding (DFTB) models for cerium that accurately predict both the electronic band structure and energetic ordering of different allotropes. We show that global optimization of the electronic confining potentials minimize the errors in the predicted Kohn-Sham energies while facilitating determination of a many-body repulsive energy. Our results illustrate the ability of DFTB to accurately reproduce complex f-electron interactions for multiple phases while leveraging minimal Density Functional Theory data. |
| title | Determination of Density Functional Tight Binding Models for Cerium Allotropes |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.00802 |