Ab initio Wannier-function-based many-body approach to Born charge of crystalline insulators

Abstract

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.

5 pages, to appear in Phys. Rev. B. (Rapid Comm., Dec 15, 2004)