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

Abstract

In this paper we present an approach aimed at calculating the optical dielectric constant 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 the optical dielectric constants of 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. To the best of our knowledge, the calculations presented here are the first of their kind for bulk solids.

5 pages, to appear in Phys. Rev. B

References in corpus (1)

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

Cited by in corpus (3)

• Ab initio wavefunction based methods for excited states in solids: correlation corrections to the band structure of ionic oxides
• Ab initio Wannier-function-based correlated calculations of Born effective charges of crystalline Li${}_2$O and LiCl
• Quasiparticle electronic band structure of the alkali metal chalcogenides