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Time-independent density functional theory for degenerate excited states of Coulomb systems

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Abstract

In this third paper of a series [Refs. Ayers–Levy–Nagy (Phys Rev A 85:042518, 2012; J Chem Phys 143:191101, 2015) are papers I and II], time-independent universal functionals of ensemble densities are identified for individual degenerate excited levels of Coulomb systems. We prove that the ensemble Coulomb densities determine not only the Hamiltonian but also the degree of excitation. The Euler equation depending on only the ensemble density of the given degenerate excited level is derived. The corresponding non-interacting system is shown, and the appropriate system of Kohn–Sham equations is derived.

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Acknowledgements

Á. N. acknowledges the National Research, Development and Innovation Fund of Hungary, financed under 123988 funding scheme. This research was supported by the EU-funded Hungarian grant EFOP-3.6.2-16-2017-00005.

Author information

Authors and Affiliations

  1. Department of Chemistry and Chemical Biology, McMaster University, Hamilton, ON, L8S 4M1, Canada

    P. W. Ayers

  2. Department of Chemistry, Tulane University, New Orleans, LA, 70118, USA

    M. Levy

  3. Department of Theoretical Physics, University of Debrecen, Debrecen, 4002, Hungary

    Á. Nagy

Authors
  1. P. W. Ayers
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  2. M. Levy
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  3. Á. Nagy
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Corresponding author

Correspondence to Á. Nagy.

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Published as part of the special collection of articles In Memoriam of János Àngyán.

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Ayers, P.W., Levy, M. & Nagy, Á. Time-independent density functional theory for degenerate excited states of Coulomb systems. Theor Chem Acc 137, 152 (2018). https://doi.org/10.1007/s00214-018-2352-7

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