Hubbard-U Band-Structure Methods

The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local-density approximation band-structure Hamiltonian. The Hubbard term is then determined either at the mean-field level or with sophisticated many-body techniques such as using dynamical mean-field theory. We review the physics underlying these approaches and discuss their strengths and weaknesses in terms of the larger issues of electronic structure that they involve. In particular, we argue that the common assumptions made to justify such calculations are inconsistent with what the calculations actually do. Although many of these calculations are often treated as essentially first-principles calculations, in fact, we argue that they should be viewed from an entirely different point of view, namely, as based on phenomenological many-body corrections to band-structure theory. Alternatively, it may also be considered that they are just based on a Hubbard model that is more complex than the simple one- or few-band models traditionally used in many-body theories of solids.