Constrained-pairing mean-field theory. V. Triplet pairing formalism

Describing strong (also known as static) correlation caused by degenerate or nearly degenerate orbitals near the Fermi level remains a theoretical challenge, particularly in molecular systems. Constrained-pairing mean-field theory has been quite successful, capturing the effects of static correlatio...

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Published inThe Journal of chemical physics Vol. 135; no. 3; p. 034112
Main Authors Ellis, Jason K, Jiménez-Hoyos, Carlos A, Henderson, Thomas M, Tsuchimochi, Takashi, Scuseria, Gustavo E
Format Journal Article
LanguageEnglish
Published United States 21.07.2011
Subjects
Chemical Hazard Release
Hydrogen - chemistry
Nitrogen - chemistry
Quantum Theory
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Summary:Describing strong (also known as static) correlation caused by degenerate or nearly degenerate orbitals near the Fermi level remains a theoretical challenge, particularly in molecular systems. Constrained-pairing mean-field theory has been quite successful, capturing the effects of static correlation in bond formation and breaking in closed-shell molecular systems by using singlet electron entanglement to model static correlation at mean-field computational cost. This work extends the previous formalism to include triplet pairing. Additionally, a spin orbital extension of the "odd-electron" formalism is presented as a method for understanding electron entanglement in molecules.
ISSN:1089-7690
DOI:10.1063/1.3610650