Phys. Rev. B 70, 241103(R) (2004) [4 pages]Ab initio Wannier-function-based many-body approach to Born charges of crystalline insulators
In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators by including the electron-correlation effects. The scheme is implemented entirely in the real space, using Wannier functions as single-particle orbitals. Correlation effects are computed by including virtual excitations from the Hartree-Fock mean field, and the excitations are organized as per a Bethe–Goldstone-like many-body hierarchy. The results of our calculations suggest that the approach presented here is promising. © 2004 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.70.241103
DOI:
10.1103/PhysRevB.70.241103
PACS:
71.10.−w, 71.15.−m, 77.22.−d
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