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Phys Rev Lett. 2006 Oct 6;97(14):143001. Epub 2006 Oct 2.

Polarization propagator for x-ray spectra.

Author information

1
Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden.

Abstract

A polarization propagator for x-ray spectra is outlined and implemented in density functional theory. It rests on a formulation of a resonant-convergent first-order polarization propagator approach which makes it possible to directly calculate the x-ray absorption cross section at a particular frequency without explicitly addressing the excited states. The quality of the predicted x-ray spectrum relates only to the type of density functional applied without any separate treatment of dynamical relaxation effects.

PMID:
17155244
DOI:
10.1103/PhysRevLett.97.143001
[Indexed for MEDLINE]
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