Vacuum Wannier Functions for First-Principles Scattering and Photoemission
Materials Science
2026-03-17 v1 Other Condensed Matter
Mathematical Physics
math.MP
Computational Physics
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.
Keywords
Cite
@article{arxiv.2603.14105,
title = {Vacuum Wannier Functions for First-Principles Scattering and Photoemission},
author = {Tyler Wu and Tomás Arias},
journal= {arXiv preprint arXiv:2603.14105},
year = {2026}
}
Comments
8 pages and 4 figures. Supplemental material in supplemental.pdf. In review at Phys. Rev. Lett