title: Band structure built from oligomer calculations.
abstract: A method to build accurate band structures of polymers from oligomer calculations has been developed. This method relies on systematic procedures for (i) assigning k values, (2) eliminating strongly localized molecular orbitals, and (iii) connecting bands across the entire Brillouin zone. Illustrative calculations are carried out at the HF/STO-3G level for trans-polyacetylene (PA), poly(para-phenylene) (PPP), and water chains. More stringent tests at several different levels are reported for polydiacetylene/polybutatriene.
authors.affiliation: Interdisciplinary Graduate School of Engineering Science, Kyushu University, Kasuga, Fukuoka, Japan.
authors.forename: Anna
authors.initials: A
authors.lastname: Pomogaeva
authors.forename: Bernard
authors.initials: B
authors.lastname: Kirtman
authors.forename: Feng Long
authors.initials: FL
authors.lastname: Gu
authors.forename: Yoriko
authors.initials: Y
authors.lastname: Aoki