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Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of crystalline insulators

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Title Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of crystalline insulators
 
Creator SONY, P
SHUKLA, A
 
Subject correlation-energy
lithium hydride
linear response
alkali-halides
solids
polarization
 
Description In this paper we present an approach aimed at calculating the optical dielectric constant (epsilon(infinity)) of crystalline insulators both at the Hartree-Fock and correlated levels. Our scheme employs a real-space methodology, employing Wannier functions as the basic building blocks. The scheme has been applied to compute epsilon(infinity) for LiF, LiCl, MgO, and Li2O. In all the cases, results of correlated calculations, based upon systematic many-body corrections beyond Hartree Fock, exhibit excellent agreement with the experiments.
 
Publisher AMERICAN PHYSICAL SOC
 
Date 2011-07-17T10:30:23Z
2011-12-26T12:50:15Z
2011-12-27T05:36:25Z
2011-07-17T10:30:23Z
2011-12-26T12:50:15Z
2011-12-27T05:36:25Z
2006
 
Type Article
 
Identifier PHYSICAL REVIEW B, 73(16), -
1098-0121
http://dx.doi.org/10.1103/PhysRevB.73.165106
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4701
http://hdl.handle.net/10054/4701
 
Language en