First-principles simulations for attosecond photoelectron spectroscopy based on 
time-dependent density functional theory

Sato, S.; Hübener, H.; Rubio, A.; de Giovannini, U.

doi:10.1140/epjb/e2018-90108-7

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First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory

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Sato, S.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons221951

Hübener, H.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons22028

Rubio, A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute;
Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del Pa ́ıs Vasco UPV/EHU;

/persons/resource/persons221949

de Giovannini, U.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

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Citation

Sato, S., Hübener, H., Rubio, A., & de Giovannini, U. (2018). First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory. European Physical Journal B, 91(6): 126. doi:10.1140/epjb/e2018-90108-7.

Cite as: https://hdl.handle.net/21.11116/0000-0001-AC54-F

Abstract

We develop a first-principles simulation method for attosecond time-resolved photoelectron spectroscopy. This method enables us to directly simulate the whole experimental processes, including excitation, emission and detection on equal footing. To examine the performance of the method, we use it to compute the reconstruction of attosecond beating by interference of two-photon transitions (RABBITT) experiments of gas-phase Argon. The computed RABBITT photoionization delay is in very good agreement with recent experimental results from [Klünder et al., Phys. Rev. Lett. 106, 143002 (2011)] and [Guénot et al., Phys. Rev. A 85, 053424 (2012)]. This indicates the significance of a fully-consistent theoretical treatment of the whole measurement process to properly describe experimental observables in attosecond photoelectron spectroscopy. The present framework opens the path to unravel the microscopic processes underlying RABBITT spectra in more complex materials and nanostructures.