Band structure built from oligomer calculations.
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.
Pomogaeva
Anna
A
Interdisciplinary Graduate School of Engineering Science, Kyushu University, Kasuga, Fukuoka, Japan.
Kirtman
Bernard
B
Gu
Feng Long
FL
Aoki
Yoriko
Y