Obtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: applications to LiF and LiCl
نویسندگان
چکیده
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. Typeset using REVTEX
منابع مشابه
A Wannier function based ab initio Hartree-Fock approach extended to polymers: applications to the LiH chain and trans-polyacetylene
A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being the first application of our approach to one-dimensional systems, this work also demonstrates its applicability to covalent systems. Both minimal as well as ...
متن کاملAb initio Hartree - Fock Born effective charges of LiH , LiF , LiCl , NaF , and NaCl
We use the Berry-phase-based theory of macroscopic polarization of dielectric crystals formulated in terms of Wannier functions, and state-of-the-art Gaussian basis functions, to obtain benchmark ab initio Hartree-Fock values of the Born effective charges of ionic compounds LiH, LiF, LiCl, NaF, and NaCl. We find excellent agreement with the experimental values for all the compounds except LiCl ...
متن کاملTowards a quantum-chemical description of crystalline insulators: A Wannier-function-based Hartree-Fock study of Li2O and Na2O
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 agree...
متن کاملA Hartree-Fock ab initio band-structure calculation employing Wannier-type orbitals
An ab initio Wannier-function-based approach to electronic groundstate calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously taken into account. The Hartree-Fock groundstate energy, cohesive energy, lattice constant and bulk modulus are calculated in a fully ab initio manner as it i...
متن کاملA Wannier-function-based ab initio Hartree-Fock study of polyethylene
In the present letter, we report the extension of our Wannier-function-based ab initio Hartree-Fock approach—meant originally for three-dimensional crystalline insulators—to deal with quasi-one-dimensional periodic systems such as polymers. The system studied is all-transoid polyethylene, and results on optimized lattice parameters, cohesive energy and the band structure utilizing 6-31G** basis...
متن کامل