Ab initio calculations on lattice dynamical properties of lanthanides

In this thesis, we report the results of several in-depth studies on the quantum mechanical properties of rare-earth metals. Studies are carried out in the frameworks of density functional theory (DFT), DFT plus static Coulomb correlation as formulated by a Hubbard model, and dynamical mean-field theory. The aim of the study was to assess the possibility of using a pseudopotential formulation of the DFT with mean-field-level corrections for the strong electronic correlations to account for the structural, electronic, magnetic, and elastic properties of rare-earth metals. The results presented in the thesis indicate that projected augmented waves produced by a multi-objective evolutionary optimization algorithm provide a satisfactory electron-nuclei interaction potential to describe the aferomentioned properties of cerium in addition to the widely discussed α − γ isostructural phase transition.