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

Priya Sony·Alok Shukla
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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.

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BibTeXRIS

Priya Sony, Alok Shukla. 2004-11-09. Ab initio Wannier-function-based many-body approach to Born charge of crystalline insulators. https://doi.org/10.1103/physrevb.70.241103

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