Classes of Admissible Exchange-Correlation Density Functionals for Pure Spin and Angular Momentum Statesстатья
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Аннотация:We analyze various approaches to construct exchange-correlation functionals which are able to describe states of definite spin multiplicity in the density functional theory (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. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 454-475, 2010