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  Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

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.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-002B-21BB-6 Version Permalink: https://hdl.handle.net/21.11116/0000-0004-AA86-5
Genre: Journal Article

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 Creators:
Wopperer, Philipp1, Author
De Giovannini, Umberto1, 2, Author
Rubio, Angel1, 3, 4, Author           
Affiliations:
1Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, CFM CSIC-UPV/EHU, 20018 San Sebastián, Spain, ou_persistent22              
2Dipartimento di Fisica e Chimica, Università degli Studi di Palermo, ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
4Center for Free-Electron Laser Science, Luruper Chaussee 149, 22761 Hamburg, Germany, ou_persistent22              

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Free keywords: Computational Methods
 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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Language(s): eng - English
 Dates: 2016-08-092016-09-192016-12-262017-03-222017-03-22
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 1608.02818
DOI: 10.1140/epjb/e2017-70548-3
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Project name : We acknowledge financial support from the European Research Council (ERC-2010-AdG-267374), Spanish grant (FIS2013-46159-C3-1-P) and Grupos Consolidados (IT578-13). This work was partly supported by the European Union’s Horizon 2020 research and innovation program under grant agreement no. 676580 with the Novel Materials Discovery (NOMAD) laboratory, a European Center of Excellence, H2020-NMP-2014 project MOSTOPHOS (GA no. 646259), and the COST Action MP1306 (EUSpec). Finally, we acknowledge B. Frusteri for his valuable help in testing the code.
Grant ID : 676580
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)
Project name : We acknowledge financial support from the European Research Council (ERC-2010-AdG-267374), Spanish grant (FIS2013-46159-C3-1-P) and Grupos Consolidados (IT578-13). This work was partly supported by the European Union’s Horizon 2020 research and innovation program under grant agreement no. 676580 with the Novel Materials Discovery (NOMAD) laboratory, a European Center of Excellence, H2020-NMP-2014 project MOSTOPHOS (GA no. 646259), and the COST Action MP1306 (EUSpec). Finally, we acknowledge B. Frusteri for his valuable help in testing the code.
Grant ID : 646259
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: European Physical Journal B
  Other : Eur. Phys. J. B
Source Genre: Journal
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Publ. Info: Heidelberg : Springer-Verlag Heidelberg
Pages: - Volume / Issue: 90 (3) Sequence Number: 51 Start / End Page: - Identifier: ISSN: 1434-6028
CoNE: https://pure.mpg.de/cone/journals/resource/954927001233