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We have implemented the effect of dynamical core-hole screening into a first principles electronic structure computational scheme. The method has been applied to the x-ray absorption spectrum of the carbon K-edge for graphite, fullerene C-60 molecules, and single-wall carbon nanotubes. We demonstrate that a theory that includes dynamic core-hole screening improves drastically the description of the experimental data in comparison with both initial- and final-state calculations. Most of the experimentally observed spectral features are well described by our theory, both regarding the position, shape, and relative intensity of the peaks.

physical review b

Dynamical core-hole screening in the x-ray absorption spectra of graphite,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">C</mml:mi><mml:mn>60</mml:mn></mml:msub></mml:math>, and carbon nanotubes: A first-principles electronic structure study

Dynamical core-hole screening in the x-ray absorption spectra of graphite,C60, and carbon nanotubes: A first-principles electronic structure study