Sufficient condition for monotonic electron density decay in many-electron systems

Authors

  • Paul W. Ayers,

    1. Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada
    2. Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599
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  • Robert G. Parr

    Corresponding author
    1. Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada
    2. Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599
    • Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599
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Abstract

For one-electron systems, if the external potential increases monotonically from the nucleus the ground-state electron density is monotonic. For two-electron densities, similar results hold for the Kohn–Sham potential. Similarly, for many-electron systems monotonicity of the sum of the Kohn–Sham potentials and “Pauli potential” (from the correction to the Weisacker kinetic energy) is sufficient for monotonic decay of the electron density. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003

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