Fermi-Dirac distribution in ab initio Green’s-function calculations

K. Wildberger, P. Lang, R. Zeller, and P. H. Dederichs
Phys. Rev. B 52, 11502 – Published 15 October 1995
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Abstract

We present a practical method of introducing the Fermi-Dirac distribution into ab initio Green’s-function calculations. Based on a contour integration in the complex energy plane we evaluate the residues at a few Matsubara frequencies while the remaining integral is analyzed by the Sommerfeld expansion. The total energy is calculated by the grand canonical potential for which a simple formula is given. We apply the method in calculations for the Ag(001) surface and for magnetic 4d adsorbate atoms on this surface.

  • Received 9 March 1995

DOI:https://doi.org/10.1103/PhysRevB.52.11502

©1995 American Physical Society

Authors & Affiliations

K. Wildberger, P. Lang, R. Zeller, and P. H. Dederichs

  • Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany

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Vol. 52, Iss. 15 — 15 October 1995

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