A Wannier-function-based ab initio Hartree-Fock study of polyethylene

TL;DR

This paper extends a Wannier-function-based ab initio Hartree-Fock method to quasi-one-dimensional systems, demonstrating its effectiveness on polyethylene with results matching traditional approaches.

Contribution

It introduces a Wannier-function-based Hartree-Fock approach for quasi-one-dimensional systems, previously limited to three-dimensional insulators.

Findings

Optimized lattice parameters for polyethylene

Cohesive energy results in agreement with traditional methods

Band structure calculations match established approaches

Abstract

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 sets are presented. Our results are also shown to be in excellent agreement with those obtained with traditional Bloch-orbital-based approaches.