Vacuum Wannier Functions for First-Principles Scattering and Photoemission
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arXiv
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| Main Authors: | , |
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| Format: | Preprint |
| Published: |
2026
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| _version_ | 1866917342267572224 |
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| author | Wu, Tyler Arias, Tomás |
| author_facet | Wu, Tyler Arias, Tomás |
| contents | We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and disentangled functions in 1D motivate a numerically verified 3D Wannier close-packing principle, enabling dense k-space construction of full Born-series scattering states at interfaces and thus predictive photoemission calculations without semiempirical vacuum potentials. Applications to graphene and h-BN reveal corrections beyond the first-Born approximation. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_14105 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Vacuum Wannier Functions for First-Principles Scattering and Photoemission Wu, Tyler Arias, Tomás Materials Science Other Condensed Matter Mathematical Physics Computational Physics We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and disentangled functions in 1D motivate a numerically verified 3D Wannier close-packing principle, enabling dense k-space construction of full Born-series scattering states at interfaces and thus predictive photoemission calculations without semiempirical vacuum potentials. Applications to graphene and h-BN reveal corrections beyond the first-Born approximation. |
| title | Vacuum Wannier Functions for First-Principles Scattering and Photoemission |
| topic | Materials Science Other Condensed Matter Mathematical Physics Computational Physics |
| url | https://arxiv.org/abs/2603.14105 |