Ab initio many-body treatment of the electronic structure of metals

O. Peschel, I. Schnell and G. Czycholl ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2005, vol. 47, issue 3, 369-378

Abstract: We propose and apply a combination of an ab initio (band-structure) calculation with a many-body treatment including screening effects. We start from a linearized muffin-tin orbital (LMTO) calculation to determine the Bloch functions for the Hartree one-particle Hamiltonian, from which we calculate the static susceptibility and dielectric function within the standard random phase approximation (RPA). From the Bloch functions we obtain maximally localized Wannier functions, using a method proposed by Marzari and Vanderbilt. Within this Wannier basis all relevant one-particle and unscreened and screened Coulomb matrix elements are calculated. This yields a multi-band Hamiltonian in second quantization with ab initio parameters, for which screening has been taken into account within the simplest standard approximation. Then, established methods of many-body theory are used. We apply this concept to a simple metal, namely lithium (Li). Here the maximally localized Wannier functions turn out to be of the sp 3 -orbital kind. Furthermore, only the on-site contributions of the screened Coulomb matrix elements are relevant, and a generalized, four-band Hubbard model is justified. The screened on-site Coulomb matrix elements are considerably smaller than the band width because of which it is sufficient to calculate the selfenergy in weak-coupling approximation. We compare results obtained within the screened Hartree-Fock approximation (HFA) and within the second-order perturbation theory (SOPT) in the Coulomb matrix elements for Li and find that many-body effects are small but not negligible even for this simple metal. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2005

Date: 2005
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DOI: 10.1140/epjb/e2005-00342-9

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