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  A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems

de Giovannini, U., Hübener, H., & Rubio, A. (2017). A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems. Journal of Chemical Theory and Computation, 13(1), 265-273. doi:10.1021/acs.jctc.6b00897.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0001-7E9A-5 Version Permalink: https://hdl.handle.net/21.11116/0000-0004-B80F-D
Genre: Journal Article

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 Creators:
de Giovannini, U.1, 2, Author
Hübener, H.1, Author
Rubio, A.1, 3, 4, Author           
Affiliations:
1Nano-Bio Spectroscopy Group, University of the Basque Country UPV/EHU, 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 and Department of Physics, University of Hamburg, ou_persistent22              

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Free keywords: TUNABLE TOPOLOGICAL INSULATOR; PHOTOEMISSION; DYNAMICS; INVERSION; GRAPHENE; OCTOPUS; MATTER; SCALE; TOOL
 Abstract: We present a novel theoretical approach to simulate spin, time, and angular-resolved photoelectron spectroscopy (ARPES) from first-principles that is applicable to surfaces, thin films, few layer systems, and low-dimensional nanostructures. The method is based on a general formulation in the framework of time-dependent density functional theory (TDDFT) to describe the real time-evolution of electrons escaping from a surface under the effect of any external (arbitrary) laser field. By extending the so-called t-SURFF method to periodic systems one can calculate the final photoelectron spectrum by collecting the flux of the ionization current trough an analyzing surface. The resulting approach, that we named t-SURFFP, allows us to describe a wide range of irradiation conditions without any assumption on the dynamics of the ionization process allowing for pump–probe simulations on an equal footing. To illustrate the wide scope of applicability of the method we present applications to graphene, monolayer, and bilayer WSe2, and hexagonal BN (hBN) under different laser configurations.

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Language(s): eng - English
 Dates: 2016-09-122016-11-302017-01
 Publication Status: Issued
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.6b00897
arXiv: 1609.03092
 Degree: -

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Project name : We acknowledge financial support from the European Research Council (ERC-2015-AdG-694097), Spanish Grant (FIS2013-46159-C3-1-P), Grupos Consolidados (IT578-13), AFOSR Grant No. FA2386-15-1-0006 AOARD 144088, and European Union’s Horizon 2020 Research and Innovation program under Grant Agreements No. 676580 (NOMAD) and 646259 (MOSTOPHOS). H.H. acknowledges support from the People Programme (Marie Curie Actions) of the European Union’s Seventh Framework Programme FP7-PEOPLE-2013-IEF project No. 622934.
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-2015-AdG-694097), Spanish Grant (FIS2013-46159-C3-1-P), Grupos Consolidados (IT578-13), AFOSR Grant No. FA2386-15-1-0006 AOARD 144088, and European Union’s Horizon 2020 Research and Innovation program under Grant Agreements No. 676580 (NOMAD) and 646259 (MOSTOPHOS). H.H. acknowledges support from the People Programme (Marie Curie Actions) of the European Union’s Seventh Framework Programme FP7-PEOPLE-2013-IEF project No. 622934.
Grant ID : 646259
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)
Project name : We acknowledge financial support from the European Research Council (ERC-2015-AdG-694097), Spanish Grant (FIS2013-46159-C3-1-P), Grupos Consolidados (IT578-13), AFOSR Grant No. FA2386-15-1-0006 AOARD 144088, and European Union’s Horizon 2020 Research and Innovation program under Grant Agreements No. 676580 (NOMAD) and 646259 (MOSTOPHOS). H.H. acknowledges support from the People Programme (Marie Curie Actions) of the European Union’s Seventh Framework Programme FP7-PEOPLE-2013-IEF project No. 622934.
Grant ID : 622934
Funding program : Funding Programme 7 (FP7)
Funding organization : European Commission (EC)

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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
 Creator(s):
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: 9 Volume / Issue: 13 (1) Sequence Number: - Start / End Page: 265 - 273 Identifier: Other: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832