Energies and forces for materials with strong correlations

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The problem of the electronic and atomic structure of correlated materials will be addressed in a two fold-way. For the investigation of spectral properties, a flexible interface between the projector augmented wave method and dynamical mean-field theory will be developed that allows to couple to a variety of impurity solvers. This interface will be used to address the electronic properties for a fixed atomic structure. The optimization of the atomic structure will be addressed using a wave-function based approach, which is based on the same assumptions (neglect of nonlocal correlations) as dynamical mean-field theory. The many-particle wave function is integrated into a density-functional environment using a density-matrix functional approach. The variational formulation shall also allow to study the ab-initio molecular dynamics for correlated materials.