First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
V. I. Anisimov, A. I. Poteryaev, M. A. Korotin, A. O. Anokhin, G. Kotliar
Abstract
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly correlated electron systems. This scheme is based on Local Density Approximation (LDA) in the framework of the Linearized Muffin-Tin-Orbitals (LMTO) method. The classical example of the doped Mott-insulator La1-xSrxTiO3 was studied by the new method and the results showed qualitative improvement in agreement with experimental photoemission spectra.
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