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arXiv · 2603.14105

Vacuum Wannier Functions for First-Principles Scattering and Photoemission

Tyler Wu·Tomás Arias
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Abstract

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.

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Tyler Wu, Tomás Arias. 2026-03-14. Vacuum Wannier Functions for First-Principles Scattering and Photoemission. https://arxiv.org/abs/2603.14105

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