Exchange singularities in the RHF energy band spectrum of metallic polymer

Jean-Louis Calais; Joseph Delhalle

doi:10.1016/0166-1280(89)85114-0

Exchange singularities in the RHF energy band spectrum of metallic polymer

Jean-Louis Calais, Joseph Delhalle

URPHYM

Research output: Contribution to journal › Article

Abstract

The pathological behaviour of metallic energy bands at the Fermi wave number in the restricted Hartree-Fock (RHF) approximation constitutes an aspect of RHF which is qualitatively incorrect. In the present paper we show in direct space within the Pariser-Parr-Pople (PPP) formalism that this feature is not restricted to the uppermost partially filled band. The derivative of the orbital energy with respect to the wave number at the Fermi wave number is singular for all bands.

Original language	English
Pages (from-to)	213-229
Number of pages	17
Journal	Journal of Molecular Structure: THEOCHEM
Volume	188
Issue number	3-4
DOIs	https://doi.org/10.1016/0166-1280(89)85114-0
Publication status	Published - 1989

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title = "Exchange singularities in the RHF energy band spectrum of metallic polymer",

abstract = "The pathological behaviour of metallic energy bands at the Fermi wave number in the restricted Hartree-Fock (RHF) approximation constitutes an aspect of RHF which is qualitatively incorrect. In the present paper we show in direct space within the Pariser-Parr-Pople (PPP) formalism that this feature is not restricted to the uppermost partially filled band. The derivative of the orbital energy with respect to the wave number at the Fermi wave number is singular for all bands.",

author = "Jean-Louis Calais and Joseph Delhalle",

year = "1989",

doi = "10.1016/0166-1280(89)85114-0",

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AU - Calais, Jean-Louis

AU - Delhalle, Joseph

PY - 1989

Y1 - 1989

N2 - The pathological behaviour of metallic energy bands at the Fermi wave number in the restricted Hartree-Fock (RHF) approximation constitutes an aspect of RHF which is qualitatively incorrect. In the present paper we show in direct space within the Pariser-Parr-Pople (PPP) formalism that this feature is not restricted to the uppermost partially filled band. The derivative of the orbital energy with respect to the wave number at the Fermi wave number is singular for all bands.

AB - The pathological behaviour of metallic energy bands at the Fermi wave number in the restricted Hartree-Fock (RHF) approximation constitutes an aspect of RHF which is qualitatively incorrect. In the present paper we show in direct space within the Pariser-Parr-Pople (PPP) formalism that this feature is not restricted to the uppermost partially filled band. The derivative of the orbital energy with respect to the wave number at the Fermi wave number is singular for all bands.

U2 - 10.1016/0166-1280(89)85114-0

DO - 10.1016/0166-1280(89)85114-0

M3 - Article

SN - 0166-1280

VL - 188

SP - 213

EP - 229

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 3-4

ER -

Exchange singularities in the RHF energy band spectrum of metallic polymer

Abstract

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