LDA+DMFT approach to multi-band correlation phenomena: Susceptibilities and structural relaxation

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The dynamical mean-field approach to materials with correlated electrons has led to significant progress in our understanding of the physical properties of such systems. To be able to explain and predict the properties of increasingly complex materials the approach needs to be further developed in several directions. In this project we will focus on three specific topics: (i) In order to determine the response of correlated materials to external perturbations and thereby obtain information about instabilities of the system, we will extend the computational scheme such that it is capable of computing dynamical and wave-vector dependent susceptibilities; (ii) to facilitate a realistic quantitative comparison of theoretical single-particle spectral densities with experimental photoemission spectra we will extend the theory to include the proper transition amplitudes given by the matrix elements of the corresponding operators; (iii) to better understand the influence of electronic correlations on the lattice structure we will generalize the dynamical mean-field approach to treat electronic and structural properties of correlated materials on the same footing. The latter subproject is expected to lead to a general computational scheme which is able to perform structural optimizations and compute the dynamical lattice properties of correlated materials.