Ab initio green's function calculations on highly conducting polymers: Effects of electron correlation and aperiodicity

Abstract

Results of ab initio all-electron Hartree-Fock and many-body correlation calculations on polyacetylene and polyyne chains are reported. A one-particle Green's function is applied to the calculation to obtain ionization potentials and a corrected band gap. The particle-hole Green's function is applied to the calculation of exciton binding energies. Auger line shapes are obtained from cluster calculations by a two-particle Green's function method. An extension of the matrix block negative factor counting method is shown to yield an approximate density of quasi-particle states for more complex composite systems like random or periodic copolymers.