Local-density-functional approach to all-trans-polyacetylene

Abstract

A new first-principles self-consistent computational approach for determining the electronic properties of polymers is presented. The local-density-functional formalism in conjunction with a linear combination of atomic orbitals approximation is used to determine the geometry (by minimizing the total energy within a variational scheme) and electronic structure of periodic chain polymers. This method is applied to all-trans-polyacetylene, and leads to a theoretically calculated geometry, x-ray and ultraviolet photoelectron spectra, and dielectric function $\epsilon (q,\omega )$ in good agreement with experimentally determined values.