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

DSpace at IIT Bombay

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Field Value
 
Title Ab initio Wannier-function-based many-body approach to Born charges of crystalline insulators
 
Creator SONY, P
SHUKLA, A
 
Subject hartree-fock
lithium hydride
correlation-energy
wave-function
polarization
solids
phase
licl
lif
 
Description 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.
 
Publisher AMERICAN PHYSICAL SOC
 
Date 2011-07-17T10:33:12Z
2011-12-26T12:50:15Z
2011-12-27T05:36:25Z
2011-07-17T10:33:12Z
2011-12-26T12:50:15Z
2011-12-27T05:36:25Z
2004
 
Type Article
 
Identifier PHYSICAL REVIEW B, 70(24), -
1098-0121
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
 
Language en