Realistic calculations of electronic properties of transition metal oxides and quantum dots

点击翻译按钮获取中文摘要

The calculation of electronic properties of real materials or devices by controlled approximations is one of the most important challenges of modern theoretical solid state physics. This task becomes particularly difficult if the electrons are strongly correlated due to a strong Coulomb interaction. A major breakthrough in this direction was the recently developed merger of density functional theory in the local density approximation (LDA) and many-body dynamical mean field theory (DMFT) which has been successfully applied so far to a few materials with string electronic correlations. The further development of this LDA+DMFT method and its application to transition metaloxides is the first proposed project. The second project is to develop a method for the realistic description of quantum dots with irregular boundaries. In the universal limit of a large Thouless conductance, the one-particle states of these quantum dots and the coupling to the leads can be described by random matrix theory (RMT). Taking into account the Coulomb repulsion in the quantum dot results in the same kind of multi-band Anderson impurity model as that arising in the self-consistent solution of the DMFT equations. The Anderson impurity model with RMT distributed parameters shall be analyzed by means of quantum Monte Carlo simulations.