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Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

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Abstract

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.

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Authors and Affiliations

  1. Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, CFM CSIC-UPV/EHU, 20018, San Sebastián, Spain

    Philipp Wopperer, Umberto De Giovannini & Angel Rubio

  2. Dipartimento di Fisica e Chimica, Università degli Studi di Palermo, Via Archirafi 36, 90123, Palerme, Italy

    Umberto De Giovannini

  3. Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761, Hamburg, Germany

    Angel Rubio

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  1. Philipp Wopperer
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Correspondence to Philipp Wopperer.

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Wopperer, P., De Giovannini, U. & Rubio, A. Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT. Eur. Phys. J. B 90, 51 (2017). https://doi.org/10.1140/epjb/e2017-70548-3

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