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

Unite de recherche en physiologie moleculaire

Résultats de recherche: Contribution à un journal/une revue › Article

Résumé

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.

langue originale	Anglais
Pages (de - à)	213-229
Nombre de pages	17
journal	Journal of Molecular Structure: THEOCHEM
Volume	188
Numéro de publication	3-4
Les DOIs	https://doi.org/10.1016/0166-1280(89)85114-0
Etat de la publication	Publié - 1989

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10.1016/0166-1280(89)85114-0

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@article{357cf325663c4e3fa53934b9f77f8e57,

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",

language = "English",

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T1 - Exchange singularities in the RHF energy band spectrum of metallic polymer

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

Résumé

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