A Wannier-function-based ab initio Hartree-Fock study of polyethylene
Condensed Matter
2009-10-31 v1
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.
Cite
@article{arxiv.cond-mat/9807287,
title = {A Wannier-function-based ab initio Hartree-Fock study of polyethylene},
author = {Alok Shukla and Michael Dolg and Hermann Stoll},
journal= {arXiv preprint arXiv:cond-mat/9807287},
year = {2009}
}
Comments
15 Pages, RevTex, inludes four figures, Chem. Phys. Letts., in press (1998)