Obtaining Wannier functions of a crystalline insulator within a Hartree-Fock approach: Applications to LiF and LiCl
- 15 January 1998
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 57 (3) , 1471-1483
- https://doi.org/10.1103/physrevb.57.1471
Abstract
An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground states of crystalline lithium fluoride and lithium chloride, without the use of any pseudopotentials or model potentials. Quantities such as total-energy, x-ray structure factors, and Compton profiles obtained using the localized Hartree-Fock orbitals are shown to be in excellent agreement with the corresponding quantities calculated using the conventional Bloch-orbital–based Hartree-Fock approach. Localization characteristics of these orbitals are also discussed in detail.Keywords
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