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

Alok Shukla·Michael Dolg·Hermann Stoll
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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.

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Alok Shukla, Michael Dolg, Hermann Stoll. 1998-07-21. A Wannier-function-based ab initio Hartree-Fock study of polyethylene. https://doi.org/10.1016/s0009-2614(98)00850-1

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