FIRST-PRINCIPLES CALCULATIONS OF THE ELECTRONIC-STRUCTURE AND SPECTRAOF STRONGLY CORRELATED SYSTEMS - DYNAMICAL MEAN-FIELD THEORY

A recently developed dynamical mean-field theory, in the iterated pert urbation theory approximation, was used as a basis for the constructio n of a 'first-principles' calculation scheme for investigating the ele ctronic structure of strongly correlated electron systems. This scheme is based on the local density approximation (LDA) within the framewor k of the linearized muffin-tin orbitals (LMTO) method. The classical e xample of the doped Mon insulator La1-xSrxTiO3 was studied by the new method, and the results showed qualitative improvement when compared w ith experimental photoemission spectra.