Towards a quantum-chemical description of crystalline insulators: A Wannier-function-based Hartree-Fock study of Li2O and Na2O

Abstract

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice constants and bulk moduli of the aforementioned systems are determined at the Hartree-Fock level, and the corresponding values are shown to be in excellent agreement with the values obtained by a traditional Bloch-orbital-based Hartree-Fock approach. The present Wannier-function-based approach is expected to be advantageous in the treatment of electron-correlation effects in an infinite solid by conventional quantum-chemical methods.

arXiv comment15 Pages, RevTex, 3 postscript figures (included), to appear in the Journal of Chemical Physics, May 15, 1998

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• Ab initio Hartree-Fock Born effective charges of LiH, LiF, LiCl, NaF, and NaCl
• A Wannier-function-based ab initio Hartree-Fock study of polyethylene
• Ab initio Wannier-function-based correlated calculations of Born effective charges of crystalline Li${}_2$O and LiCl
• Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of crystalline insulators
• Ab initio Hartree-Fock computation of electronic static structure factor of crystalline insulators: benchmark results on LiF
• A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations