2026/07/21 by Tyler Wu, Truman Idso, Siddharth Karkare +1
#cond-mat.mtrl-sci #physics.acc-ph
Photoemission is an escape problem, yet first-principles calculations usually trap the electron in a periodic box. We present a parameter-free ab initio framework that removes this artificial boundary by constructing open scattering states for semi-infinite crystal-vacuum interfaces from Wannier Hamiltonians and Green-function embedding. The method gives continuum-normalized time-reversed LEED final states with microscopic quasiparticle attenuation. For Ag(111), it predicts absolute quantum efficiency, vectorial photoemission, and mean transverse energy on the experimental scale.