Ab-initio photo-ionization dynamics without continuum states

Photo-ionization underpins a range of spectroscopies central to the study of structural and dynamical properties of matter in the gas and solid phases. In solid state physics angular resolved photoelectron spectroscopy (ARPES) and time-resolved (tr) ARPES are the most prominent techniques. Leveraging the flexibility offered by real-space methods we developed a technique, based on the real-time formulation of time-dependent density functional theory (TDDFT), to simulate ARPES and tr-ARPES ab-initio without explicit reference to continuum states [1]. I will present the theory, the algorithm involved in the implementation and some of the most representative applications and predictions.

[1] U. De Giovannini, H Hübener, A. Rubio, JCTC. 13, 265 (2017).