First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory

Abstract

A recently developed dynamical mean-field theory, in the iterated perturbation theory approximation, was used as a basis for the construction of a `first-principles' calculation scheme for investigating the electronic structure of strongly correlated electron systems. This scheme is based on the local density approximation (LDA) within the framework of the linearized muffin-tin orbitals (LMTO) method. The classical example of the doped Mott insulator was studied by the new method, and the results showed qualitative improvement when compared with experimental photoemission spectra.