Density-functional study of the Mott gap in the Hubbard model

We study the Mott insulating phase of the one-dimensional Hubbard model using a local-density approximation (LDA) that is based on the Bethe Ansatz (BA). Unlike conventional functionals, the BA-LDA has an explicit derivative discontinuity. We demonstrate that as a consequence of this discontinuity the BA-LDA yields the correct Mott gap, independently of the strength of the correlations. A convenient analytical formula for the Mott gap in the thermodynamic limit is also derived. We find that in one-dimensional quantum systems the contribution of the discontinuity to the full gap is more important than that of the band-structure gap, and discuss some consequences this finding has for electronic-structure calculations.