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Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: Applications to LiF and LiCl | | Alok Shukla
; Michael Dolg
; Peter Fulde
; Hermann Stoll
; | | Date: |
23 Oct 1997 | | Subject: | cond-mat | | 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 pseudo 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. | | Source: | arXiv, cond-mat/9710250 | | Services: | Forum | Review | PDF | Favorites | |
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