Density-functional treatment of model Hamiltonians: basic concepts and application to the Heisenberg model

Abstract

We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed for the particular case of the Heisenberg model. As representative applications, illustrating scope and limitations of the procedure, we calculate the ground-state energy of one-, two- and three-dimensional antiferromagnetic Heisenberg models in the presence of boundaries and of impurities in the bulk and at the surfaces. Correlations are shown to lift degeneracies present in the mean-field approximation. Comparison with exact (brute force) diagonalization shows that the density-functional results are a significant improvement over the mean-field ones, at negligible extra computational cost.