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cond-mat.mtrl-sci2026
Photoemission from Semi-Infinite Crystals: First-Principles Scattering States and Quantitative Ag(111) Validation
Tyler Wu, Truman Idso, Siddharth Karkare +1
Photoemission is an escape problem, yet first-principles calculations usually trap the electron in a periodic box. We present a parameter-free \emph{ab initio} framework that remov…
cond-mat.mtrl-sci2026
Vacuum Wannier Functions for First-Principles Scattering and Photoemission
Tyler Wu, Tomás Arias
We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions f…