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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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1608.02818.pdf
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Citation

Wopperer, P., De Giovannini, U., & Rubio, A. (in preparation). Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002B-21BB-6
Abstract
We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable for the description of electron emission in compact spatial regions. We derive and extend the time-dependent surface-flux method introduced in L. Tao and A. Scrinzi 2012 New J. Phys. 14 013021 within a TDDFT formalism and compare its performance to other existing methods. 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.