Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of crystalline insulators
DSpace at IIT Bombay
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Title |
Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of crystalline insulators
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Creator |
SONY, P
SHUKLA, A |
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Subject |
correlation-energy
lithium hydride linear response alkali-halides solids polarization |
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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.
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Publisher |
AMERICAN PHYSICAL SOC
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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 |
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Type |
Article
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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 |
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Language |
en
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