### 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, T_{s}[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 T_{ζ}[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 T_{ζ}[ρ] and the exchange energy E_{xζ}[ρ] when ζ is varied show that these two quantities are inextricably linked.

Original language | English |
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Article number | 124111 |

Journal | The Journal of Chemical Physics |

Volume | 126 |

Issue number | 12 |

DOIs | |

Publication status | Published - 2007 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of Chemical Physics*,

*126*(12), [124111]. https://doi.org/10.1063/1.2711190

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

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 126, no. 12, 124111. https://doi.org/10.1063/1.2711190

}

TY - JOUR

T1 - Density scaling and relaxation of the Pauli principle

AU - Morrison, Robert C.

AU - Ayers, Paul W.

AU - Nagy, A.

PY - 2007

Y1 - 2007

N2 - 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 Exζ[ρ] when ζ is varied show that these two quantities are inextricably linked.

AB - 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 Exζ[ρ] when ζ is varied show that these two quantities are inextricably linked.

UR - http://www.scopus.com/inward/record.url?scp=34047171557&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34047171557&partnerID=8YFLogxK

U2 - 10.1063/1.2711190

DO - 10.1063/1.2711190

M3 - Article

VL - 126

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 12

M1 - 124111

ER -