A WANNIER-FUNCTION-BASED AB-INITIO HARTREE-FOCK STUDY OF POLYETHYLENE

We report the extension of our Wannier-function-based ab initio Hartre e-Fock approach - meant originally for three-dimensional crystalline i nsulators - to deal with quasi-one-dimensional periodic systems such a s polymers. The system studied is all-transoid polyethylene, and optim ized lattice parameters, cohesive energy and the band structure utiliz ing 6-31G* basis sets are presented. Our results are shown to be in a greement with those obtained with traditional Bloch-orbital-based appr oaches. (C) 1998 Elsevier Science B.V. All rights reserved.