A nonempirical effective Hamiltonian technique for polymers: Application to polyacetylene and polydiacetylene

The recently proposed ab initio effective Hamiltonian technique is extended to polymer calculations and applied to various conformations of polyacetylene (all-trans, cis-transoid, and trans-cisoid) and polydiacetylene (acetylenic and butatrienic backbones). Band structures, density of states (DOS), ... View More