Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

Philipp Wopperer (), Umberto De Giovannini and Angel Rubio
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Philipp Wopperer: Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco
Umberto De Giovannini: Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco
Angel Rubio: Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 3, 1-14

Abstract: 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.

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-70548-3

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