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

Preprint

21 July 1998

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/9807287

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.

Keywords

INITIO HARTREE FOCK
FUNCTION BASED AB
AB INITIO HARTREE
BASED AB INITIO
BAND STRUCTURE
WANNIER

All Related Versions

Version 1, 1998-07-21, ArXiv
Published version: Chemical Physics Letters, 294 (1-3), 126.

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