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

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 optimized lattice parameters, cohesive energy and the band structure utilizing 6-31G** basis sets are presented. Our results are shown to be in agreement with those obtained with traditional Bloch-orbital-based approaches.