Electronic Structure Calculations using Dynamical Mean Field Theory

Abstract

The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems. The standard approach to material calculations, the density functional theory in its local density approximation (LDA), incorporates electronic correlations only very rudimentarily and fails if the correlations are strong. Encouraged by the success of dynamical mean field theory (DMFT) in dealing with strongly correlated model Hamiltonians, physicists from the bandstructure and the many-body community have joined forces and developed a combined LDA+DMFT method recently. Depending on the strength of electronic correlations, this new approach yields a weakly correlated metal as in LDA, a strongly correlated metal, or a Mott insulator. By now, this approach is widely regarded as a breakthrough for electronic structure calculations of strongly correlated materials. The author will review this LDA+DMFT method and also discuss alternative approaches to employ DMFT in electronic structure calculations, for example, by replacing the LDA part by the so-called GW approximation. Different methods to solve the DMFT equations are introduced with a focus on those that are suitable for realistic calculations with many orbitals. An overview of the successful application of LDA+DMFT to a wide variety of materials, ranging from Pu and Ce, to Fe and Ni, to numerous transition metal oxides, is given.