Self-Consistent Density Functional Methods in Photoabsorption

Abstract

The realization that important geometrical and electronic structure information is contained in the near-edge photoabsorption spectrum of molecules and solids has increased the pressure on theorists to provide accurate cross section calculations for atoms in a variety of local environments. The quantity of most direct experimental interest for these studies is the absorption coefficient, μ(ω). A typical calculation [1] proceeds by evaluation of Golden Rule matrix elements.