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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/2605.19977 |
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| _version_ | 1866917511312703488 |
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| author | Song, Yihua Samtsevych, Artem Beiersdorfer, Anton Melson, Tobias Scheurer, Christoph Reuter, Karsten Panosetti, Chiara |
| author_facet | Song, Yihua Samtsevych, Artem Beiersdorfer, Anton Melson, Tobias Scheurer, Christoph Reuter, Karsten Panosetti, Chiara |
| contents | We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in electronic structure and energetics in the application to a partially oxidized Ni surface and Li insertion into graphite, where we assign optimal SK parameters to metal atoms in different oxidation states. Further analysis reveals the smoothness of the SK integrals across the varying oxidation states. Exploiting this, we introduce a site-resolved machine-learning scheme for fully adaptive DFTB. Using atomic descriptors and simple regression architectures already established in the context of machine-learning interatomic potentials, our scheme achieves 95% band-structure accuracy across all Ni-O binary compositions in the Materials Project. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_19977 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding Song, Yihua Samtsevych, Artem Beiersdorfer, Anton Melson, Tobias Scheurer, Christoph Reuter, Karsten Panosetti, Chiara Materials Science We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in electronic structure and energetics in the application to a partially oxidized Ni surface and Li insertion into graphite, where we assign optimal SK parameters to metal atoms in different oxidation states. Further analysis reveals the smoothness of the SK integrals across the varying oxidation states. Exploiting this, we introduce a site-resolved machine-learning scheme for fully adaptive DFTB. Using atomic descriptors and simple regression architectures already established in the context of machine-learning interatomic potentials, our scheme achieves 95% band-structure accuracy across all Ni-O binary compositions in the Materials Project. |
| title | Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.19977 |