Ab initio method for calculating response functions in transition metals.

Gunnarsson O., Gies P., Hanke W., Andersen O.K.

The authors present a new approach for calculating charge- and spin-density response functions in transition metals from first principles, using tight-binding linear muffin-tin orbitals as basis functions. It is advantageous to use a partitioning in terms of small and large reciprocal-lattice vectors and to treat only the former exactly. They show that for the set of large reciprocal-lattice vectors, the dielectric matrix becomes separable, because only the plane-wave matrix elements between orbitals at the same lattice site contribute. Their method allows the evaluation of the electronic self-energy of transition metals within the GW approximation of Hedin (Phys. Rev. 139, A796 (1965)).

Physical Review B, 40 12140-6, 1989.

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