A Wannier function based ab initio Hartree-Fock approach extended to polymers: applications to the LiH chain and trans-polyacetylene
نویسندگان
چکیده
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 extended basis sets were employed in the present study and excellent agreement was obtained with the Bloch orbital based approaches. Cohesive energies, optimized lattice parameters and the band structure are presented. Localization characteristics of the Wannier functions are also dis-
منابع مشابه
Ab initio treatment of electron correlations in polymers: lithium hydride chain and beryllium hydride polymer
Correlated ab initio electronic structure calculations are reported for the polymers lithium hydride chain [LiH]∞ and beryllium hydride [Be2H4]∞. First, employing a Wannier-function-based approach, the systems are studied at the Hartree-Fock level, by considering chains, simulating the infinite polymers. Subsequently, for the model system [LiH]∞, the correlation effects are computed by consider...
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 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 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 کاملObtaining Wannier Functions of a Crystalline Insulator within a Hartree-Fock approach: applications to LiF and LiCl
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 structur...
متن کامل