Photoelectron spectra from local-density-functional calculations: Application to chain polymers

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Abstract
We describe a computational method for calculating valence-photoelectron line shapes for chain polymers and building blocks of chain polymers. This method is based on local-density-functional calculations that generate molecular orbitals (or Bloch orbitals) from linear combinations of atom-centered products of radial functions and spherical harmonics. Comparisons between theoretical predictions and experimental photoelectron spectra for a range of chain polymers and metal-phthalocyanine systems are reported and discussed. These comparisons demonstrate the success and the wide applicability of our approximate one-electron scheme.