Optimized Effective Potential for Extended Hubbard Model
Abstract
Antiferromagnetic and charge ordered Hartree-Fock solutions of the one-band Hubbard model with on-site and nearest-neighbor Coulomb repulsions are exactly mapped onto an auxiliary local Kohn-Sham (KS) problem within a density-functional theory. The mapping provides a new insight into the interpretation of the KS equations. (i) With an appropriate choice of the basic variable, there is a universal form of the KS potential, which is applicable both for the antiferromagnetic and the charge ordered solutions. (ii) The Kohn-Sham and Hartree-Fock eigenvalues are interconnected by a scaling transformation. (iii) The band-gap problem is attributed to the derivative discontinuity of the basic variable as the function of the electron number, rather than a finite discontinuity of the KS potential. (iv) It is argued that the conductivity gap and the energies of spin-wave excitations can be entirely defined by the parameters of the ground state and the KS eigenvalues.
Cite
@article{arxiv.cond-mat/0309452,
title = {Optimized Effective Potential for Extended Hubbard Model},
author = {I. V. Solovyev},
journal= {arXiv preprint arXiv:cond-mat/0309452},
year = {2007}
}
Comments
21 page, 3 figures