Ab-initio Gutzwiller method: first application to Plutonium

Details Ab-initio Gutzwiller method: first application to Plutonium Ab-initio Gutzwiller method: first application to Plutonium

2005-09-13

arxiv.org/abs/cond-mat/0509321v1

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1016/j.physb.2005.01.226

Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for molecules, their generalization for solids is difficult. For materials with a kinetic energy greater than the Coulomb interaction, calculations based on the density functional theory (DFT), associated with the local density approximation (LDA) \cite{Hohenberg64, Kohn65} give satisfying qualitative and quantitative results to describe ground state properties. These solids have weakly correlated electrons presenting extended states, like $sp$ materials or covalent solids. The application of this approximation to systems where the wave functions are more localized ($d$ or $f$-states) as transition metals oxides, heavy fermions, rare earths or actinides is more questionable and can even lead to unphysical results : for example, insulating FeO and CoO are predicted to be metalic by the DFT-LDA...

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