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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/4702

Title: Ab initio Wannier-function-based many-body approach to Born charges of crystalline insulators
Authors: SONY, P
SHUKLA, A
Keywords: hartree-fock
lithium hydride
correlation-energy
wave-function
polarization
solids
phase
licl
lif
Issue Date: 2004
Publisher: AMERICAN PHYSICAL SOC
Citation: PHYSICAL REVIEW B, 70(24), -
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.
URI: http://dx.doi.org/10.1103/PhysRevB.70.241103
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4702
http://hdl.handle.net/10054/4702
ISSN: 1098-0121
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