Optimized Effective Potential for Extended Hubbard Model

Details Optimized Effective Potential for Extended Hubbard Model Optimized Effective Potential for Extended Hubbard Model

2003-09-19

arxiv.org/abs/cond-mat/0309452v1

Phys. Rev. B 60, 8550 (1999)

Physics

Condensed Matter

Strongly Correlated Electrons

21 page, 3 figures

Scientific paper

10.1103/PhysRevB.60.8550

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.

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