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 one dimension motivate a numerically verified three-dimensional Wannier close-packing principle, enabling dense k-space construction of full Born-series scattering states at interfaces and predictive photoemission calculations without semiempirical vacuum potentials. Applications to graphene and hexagonal boron nitride reveal corrections beyond the first-Born approximation.

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 one dimension motivate a numerically verified three-dimensional Wannier close-packing principle, enabling dense k-space construction of full Born-series scattering states at interfaces and predictive photoemission calculations without semiempirical vacuum potentials. Applications to graphene and hexagonal boron nitride reveal corrections beyond the first-Born approximation.

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 one dimension motivate a numerically verified three-dimensional Wannier close-packing principle, enabling dense k-space construction of full Born-series scattering states at interfaces and predictive photoemission calculations without semiempirical vacuum potentials. Applications to graphene and hexagonal boron nitride reveal corrections beyond the first-Born approximation.

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 one dimension motivate a numerically verified three-dimensional Wannier close-packing principle, enabling dense k-space construction of full Born-series scattering states at interfaces and predictive photoemission calculations without semiempirical vacuum potentials. Applications to graphene and hexagonal boron nitride reveal corrections beyond the first-Born approximation.