Efficient and accurate modeling of electron photoemission in nanostructures 
with TDDFT

Wopperer, Philipp; De Giovannini, Umberto; Rubio, Angel

doi:10.1140/epjb/e2017-70548-3

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Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

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Rubio, Angel
Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, CFM CSIC-UPV/EHU, 20018 San Sebastián, Spain;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany;

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http://arxiv.org/abs/1608.02818
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https://dx.doi.org/10.1140/epjb/e2017-70548-3
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Citation

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

Cite as: https://hdl.handle.net/11858/00-001M-0000-002B-21BB-6

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.