Self-Consistent Green Function Approach for Calculation of Electronic Structure in Transition Metals

We present an approach for self-consistent calculations of the many-body Green function in transition metals. The distinguishing feature of our approach is the use of one-site approximation and the self-consistent quasiparticle wave function basis set obtained from the solution of the Schrödinger equation with a nonlocal potential. We analyze several sets of skeleton diagrams as generating functionals for the Green function self-energy, including $GW$ and fluctuating exchange sets. Calculations for Fe and Ni revealed stronger energy dependence of the effective interaction and self-energy of the $d$ electrons near the Fermi level compared to $s$ and $p$ electron states.