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Journal Article

A first principles TDDFT framework for spin and time-resolved ARPES in periodic systems

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Rubio, Angel
University of the Basque Country UPV/EHU, Nano-Bio Spectroscopy Group, Avenida de Tolosa 72, 20018 San Sebastian, Spain;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science and Department of Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany;

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Citation

De Giovannini, U., Hübener, H., & Rubio, A. (2016). A first principles TDDFT framework for spin and time-resolved ARPES in periodic systems. Journal of Chemical Theory and Computation, Just Accepted Manuscript: 273. 265. doi:10.1021/acs.jctc.6b00897.

Abstract

We present a novel theoretical approach to simulate spin, time and angular-resolved photoelectron spectroscopy (ARPES) from first principles that is applicable to surfaces, thin films, few layer systems, and low-dimensional nanostructures. The method is based on a general formulation in the framework of time-dependent density functional theory (TDDFT) to describe the real time-evolution of electrons escaping from a surface under the effect of any external (arbitrary) laser field. By extending the so called t-SURFF method to periodic systems one can calculate the final photoelectron spectrum by collecting the flux of the ionization current trough an analysing surface.The resulting approach, that we named t-SURFFP, allows to describe a wide range of irradiation conditions without any assumption on the dynamics of the ionization process allowing for pump-probe simulations on an equal footing. To illustrate the wide scope of applicability of the method we present applications to graphene, mono and bi-layer WSe₂, and hexagonal BN (hBN) under different laser configurations.