Density scaling and relaxation of the Pauli principle

Robert C. Morrison, Paul W. Ayers, A. Nagy

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The relaxation of the Pauli principle associated with density scaling is examined. Scaling the density has been investigated in the development of density functional computational methods with higher accuracy. Scaling the density by ρ(r)ζ=ρ(r)/ζ reduces the number of electrons to M=N/ζ when ζ>1. The minimum kinetic energy of the scaled density, Ts[ρ/ζ], can be scaled back to the N-electron system by multiplying the M-electron Kohn-Sham-type occupation numbers by ζ to produce Tζ[ρ]. This relaxes the Pauli principle when the orbital occupation numbers are greater than 1 in the N-electron system. The effects of antisymmetry on solutions to the Kohn-Sham equations are examined for Ne and the Be isoelectronic series. The changes in Tζ[ρ] and the exchange energy E[ρ] when ζ is varied show that these two quantities are inextricably linked.

Original languageEnglish
Article number124111
JournalThe Journal of Chemical Physics
Volume126
Issue number12
DOIs
Publication statusPublished - 2007

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scaling
Electrons
N electrons
occupation
antisymmetry
Computational methods
Kinetic energy
electrons
kinetic energy
energy transfer
orbitals

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Density scaling and relaxation of the Pauli principle. / Morrison, Robert C.; Ayers, Paul W.; Nagy, A.

In: The Journal of Chemical Physics, Vol. 126, No. 12, 124111, 2007.

Research output: Contribution to journalArticle

Morrison, Robert C. ; Ayers, Paul W. ; Nagy, A. / Density scaling and relaxation of the Pauli principle. In: The Journal of Chemical Physics. 2007 ; Vol. 126, No. 12.
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