Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory

U. De Giovannini, D. Varsano, M. A. L. Marques, H. Appel, E. K. U. Gross, and A. Rubio
Phys. Rev. A 85, 062515 – Published 27 June 2012

Abstract

We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms and molecules when excited by laser pulses. This computationally feasible scheme is based on a geometrical partitioning that efficiently gives access to photoelectron spectroscopy in time-dependent density-functional calculations. By using a geometrical approach, we provide a simple description of momentum-resolved photoemission including multiphoton effects. The approach is validated by comparison with results in the literature and exact calculations. Furthermore, we present numerical photoelectron angular distributions for randomly oriented nitrogen molecules in a short near-infrared intense laser pulse and helium-(I) angular spectra for aligned carbon monoxide and benzene.

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  • Received 1 June 2012

DOI:https://doi.org/10.1103/PhysRevA.85.062515

©2012 American Physical Society

Authors & Affiliations

U. De Giovannini1,*, D. Varsano2, M. A. L. Marques3, H. Appel4, E. K. U. Gross5, and A. Rubio1

  • 1University of the Basque Country UPV/EHU, Nano-Bio Spectroscopy Group, Avenida de Tolosa 72, 20018 San Sebastian, Spain
  • 2Department of Physics, University of Rome “La Sapienza,”Piazzale Aldo Moro 5, 00185 Roma, Italy
  • 3Université de Lyon, F-69000 Lyon, France and LPMCN, CNRS, UMR 5586, Université Lyon 1, F-69622 Villeurbanne, France
  • 4Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
  • 5Max-Planck Institute for Microstructure Physics, Weinberg 2, 06120 Halle, Germany

  • *umberto.degiovannini@ehu.es

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Vol. 85, Iss. 6 — June 2012

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