A Wannier-function-based ab initio Hartree-Fock study of polyethylene
arXiv:cond-mat/9807287 · doi:10.1016/S0009-2614(98)00850-1
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.
15 Pages, RevTex, inludes four figures, Chem. Phys. Letts., in press (1998)