Strong Correlations in Density-Functional Theory: A Model of Spin-Charge and Spin-Orbital Separations

摘要

It is known that the separation of electrons into spinons and chargons, the spin-charge separation, plays a decisive role when describing one-dimensional (lD) strongly correlated systems [Phys. Rev. B 2012, 86, 075132]. In this paper, within the density-functional theory (DFT) formalism, we extend the investigation by considering a model for the third electron fractionalization: the separation into spinons, chargons and orbitons, the last associated with the electronic orbital degree of freedom. Specifically, we deal with two exact constraints of exchange-correlation (XC) densiry-functionals: (i) the constancy of the highest occupied (HO) Kohn—Sham (KS) eigenvalues upon fractional electron numbers and (ii) their discontinuities at integers. By means of ID discrete Hubbard chains and ID H2 molecules in the continuum, we find that spin-charge separation yields almost constant HO KS eigenvalues, whereas the spin-orbital counterpart can be decisive when describing derivative discontinuities of XC potentials at strong correlations.