Classes of admissible exchange-correlation density functionals for pure spin and angular momentum states

We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the Kohn-Sham theory. To achieve this goal the unitary group techni...

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Bibliographic Details
Published in:arXiv.org 2009-02
Main Authors: Tchougréeff, A L, Ángyán, J G
Format: Article
Language:English
Subjects:
Angular momentum
Coulomb potential
Coupling coefficients
Electron spin
Electron states
Electrons
Exchanging
Iron
Transition metals
Online Access:Get full text
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Summary:We analyze the various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the DFT realm and outline the characteristics of possible functionals consistent with the Kohn-Sham theory. To achieve this goal the unitary group technique is applied to label many-electron states of definite total spin and to calculate the corresponding analogs of the Roothaan coupling coefficients. The possibility of using range separated Coulomb potential of electron-electron interaction for constructing functionals discriminating multiplet states in the d-shells is explored and a tentative system of state-specific functionals, covering nontrivial correlations in d-shells of transition metal ions, is proposed for the Fe^{2+} ions.
ISSN:2331-8422
DOI:10.48550/arxiv.0902.3559