Classes of admissible exchange-correlation density functionals for pure spin and angular momentum states
Abstract
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.
Cite
@article{arxiv.0902.3559,
title = {Classes of admissible exchange-correlation density functionals for pure spin and angular momentum states},
author = {A. L. Tchougréeff and J. G. Ángyán},
journal= {arXiv preprint arXiv:0902.3559},
year = {2019}
}
Comments
7-th European Conference on Computational Chemistry, Venice, Italy, 12 - 15, Sept., 2008