Energy Bands in Some Transition Metals (original) (raw)
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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 the one-site approximation and the self-consistent quasiparticle wave function basis set, obtained from the solution of the Schrodinger 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. Their relative contribution to the electronic structure in 3d-metals was identified. 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. Reasonable agreement with experimental results is obtained.
Accurate nonrelativistic ground-state energies of 3d transition metal atoms
The Journal of Chemical Physics, 2014
We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI method (Configuration Interaction using a Perturbative Selection made Iteratively) and including the most prominent determinants of the full CI expansion are used as trial wavefunctions. Using a maximum of a few tens of thousands determinants, fixed-node errors on total DMC energies are found to be greatly reduced for some atoms with respect to those obtained with Hartree-Fock nodes. The FN-DMC/(CIPSI nodes) ground-state energies presented here are, to the best of our knowledge, the most accurate values reported so far. Thanks to the variational property of FN-DMC total energies, the results also provide lower bounds for the absolute value of all-electron correlation energies, |E c |.