Effects of core space and excitation levels on ground-state correlation and photoionization dynamics of Be and Ne

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DOI

  • Juan J. Omiste, Univ Toronto, University of Toronto, Dept Chem, Ctr Quantum Informat & Quantum Control, Chem Phys Theory Grp
  • ,
  • Lars Bojer Madsen

We explore the effects of correlation on the ground-state energies and on photoionization dynamics in atomic Be and Ne. We apply the time-dependent restricted-active-space self-consistent-field method for several excitation schemes and active orbital spaces with and without a dynamic core to address the effects systematically at different levels of approximation. For the ground-state many-electron wave functions, we compare the correlation energies with entropic measures of entanglement. A larger magnitude of the correlation energy does not always correspond to a larger value of the considered entanglement measures. To evaluate the impact of correlation in a process involving continua, we consider photoionization by attosecond pulses. The photoelectron spectra may be significantly affected by including a dynamical core. Published under license by AIP Publishing.

Original languageEnglish
Article number084305
JournalJournal of Chemical Physics
Volume150
Issue8
Number of pages15
ISSN0021-9606
DOIs
Publication statusPublished - 2019

    Research areas

  • CONFIGURATION-INTERACTION, FANO RESONANCE, TIME, SYSTEMS, HELIUM, FIELD

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