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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/4701

Title: Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of crystalline insulators
Authors: SONY, P
SHUKLA, A
Keywords: correlation-energy
lithium hydride
linear response
alkali-halides
solids
polarization
Issue Date: 2006
Publisher: AMERICAN PHYSICAL SOC
Citation: PHYSICAL REVIEW B, 73(16), -
Abstract: 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.
URI: 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
ISSN: 1098-0121
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