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.
Zein
N E
NE
Ames Laboratory, Ames, Iowa 50011, USA.
Antropov
V P
VP