Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

We derive and extend the time-dependent surface-flux method introduced in [L. Tao, A. Scrinzi, New J. Phys. 14, 013021 (2012)] within a time-dependent density-functional theory (TDDFT) formalism and use it to calculate photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses. We present other, existing computational TDDFT methods that are suitable for the calculation of electron emission in compact spatial regions, and compare their results. We illustrate the performance of the new method by simulating strong-field ionization of C60 fullerene and discuss final state effects in the orbital reconstruction of planar organic molecules.We acknowledge financial support from the European Research Council (ERC-2010-AdG-267374), Spanish grant (FIS2013-46159-C3-1-P) and Grupos Consolidados (IT578-13). This work was partly supported by the European Union’s Horizon 2020 research and innovation program under grant agreement no. 676580 with the Novel Materials Discovery (NOMAD) laboratory, a European Center of Excellence, H2020-NMP-2014 project MOSTOPHOS (GA no. 646259), and the COST Action MP1306 (EUSpec).Peer Reviewe